WELCOME to PhysicoChemical Descriptor(v1.01)!

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Input sequence:
 seq

The following table displays calculations of various physicochemical properties of the input sequence.
Clicking on property codes (first column) will show their description.
To use the advanced interface, click here.

	S	E	Q	Average
ASA	252.2613	306.4726	321.9929	293.5756
b_rotR	0.3333	0.4444	0.4444	0.4074
CASA-	259.9275	759.1042	462.7992	493.9437
CASA+	403.3861	324.4076	688.8866	472.2268
E	7.2481	22.7464	1.3277	10.4407
E_sol	-67.7072	-151.2859	-73.3993	-97.4642
E_strain	18.4028	4.3175	7.8050	10.1751
E_tor	2.3078	0.4854	5.2298	2.6744
E_vdw	6.3510	8.8767	8.2921	7.8399
Hydro_IMGT	-0.8000	-3.5000	-3.5000	-2.6000
logP(o/w)	-1.5730	-0.7230	-1.5780	-1.2913
logS	0.6887	0.1462	0.1240	0.3196
PEOE_PC-	-1.8284	-2.5487	-2.0850	-2.1540
PEOE_PC+	1.8284	1.5487	2.0850	1.8207
Vdw_area	117.7899	152.5227	161.0859	143.7995
Vdw_vol	119.5700	165.2147	175.7563	153.5137
Vol_IMGT	89.0000	138.4000	143.8000	123.7333
VSA	120.7887	158.1786	167.5350	148.8341
Weight(g/mol)	105.0930	146.1220	146.1460	132.4537

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Properties Codebook

• Hydro_IMGT: Hydropathy value of amino acids, as reported by IMGT itself.


• Vol_IMGT: Volume value of amino acids, as reported by IMGT itself.


• ASA: Water accessible surface area calculated using a radius of 1.4 A for the water molecule. A polyhedral representation is used for each atom in calculating the surface area.


• b_rotR: Fraction of rotatable bonds: b_rotN divided by b_heavy.


• CASA+: Positive charge weighted surface area, ASA+ times max { qi > 0 }. [Stanton, D., Jurs, P.; Development and Use of Charged Partial Surface-Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies; Anal. Chem. 62 (1990) 2323-2329.]


• CASA-: Negative charge weighted surface area, ASA- times max { qi < 0 }. [Stanton, D., Jurs, P.; Development and Use of Charged Partial Surface-Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies; Anal. Chem. 62 (1990) 2323-2329.]


• E: Value of the potential energy.


• E_sol: Solvation energy.


• E_strain: Local strain energy: the current energy minus the value of the energy at a near local minimum. The current energy is calculated as for the E descriptor. The local minimum energy is the value of the E descriptor after first performing an energy minimization.


• E_tor: Torsion (proper and improper) potential energy.


• E_vdw: van der Waals component of the potential energy.


• logP(o/w): Log of the octanol/water partition coefficient (including implicit hydrogens). This property is calculated from a linear atom type model [Labute, P.; MOE LogP(Octanol/Water) Model unpublished. Source code in $MOE/lib/svl/quasar.svl/q_logp.svl (1998).] with r² = 0.931, RMSE=0.393 on 1,827 molecules.


• logS: Log of the aqueous solubility (mol/L). This property is calculated from an atom contribution linear atom type model [Hou, T.J., Xia, K., Zhang, W., Xu, X.J.; ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach; J. Chem. Inf. Comput. Sci. 44(2004) 266-275.] with r² = 0.90, ~1,200 molecules.


• PEOE_PC+: Total positive partial charge: the sum of the positive qi.


• PEOE_PC-: Total negative partial charge: the sum of the negative qi.


• VSA: van der Waals surface area. A polyhedral representation is used for each atom in calculating the surface area.


• Weight: Molecular weight (including implicit hydrogens) in atomic mass units with atomic weights taken from CRC Handbook of Chemistry and Physics. CRC Press (1994).

Reference:

Molecular Operating Environment (MOE), 2012.10; Chemical Computing Group Inc., 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2012.

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<sub>This tool was primarily developed by D. Vlachakis, D. G. Kontopoulos and S. Kossida from the Bioinformatics and Medical Informatics Research Group of the
Biomedical Research Foundation, Academy of Athens, Greece in collaboration with IMGT®, the international ImMunoGeneTics information system® of the Institut de Génétique Humaine, UMR 9002 CNRS - Université Montpellier, Montpellier, France.

The source code is freely available under the GNU Affero GPL.</sub>