Cinnamaldehyde

Cinnamaldehyde




ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.498004
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor155.885650378138
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor86.8040889999999
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.627789291044
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor237.595158230876
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.491088
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor139.970717496011
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor88.1887656666666
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.96376636
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor279.570808265774
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.46943303703704
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor144.567014137209
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor67.8717967037037
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.72097306059259
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor234.850422064902
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.30726387878788
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.49914173018
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor47.7066917878787
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.38737086924527
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor179.087978532737
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.28156171428572
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.52280777541
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor39.5079737857142
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.23287566642654
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor154.508088630418
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.34173428571429
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor158.466719732119
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor44.9660764285714
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.18326192995686
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor152.851349509067
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.67804575
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor165.448319544434
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor39.9105581875
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.965090397265313
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor127.302599220604
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.9208595
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor173.088741663231
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor31.460042625
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.746225413318375
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor98.6851536700729
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.094816
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor185.050964360199
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor8.571528
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.4896904454245
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor56.5486875281985
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.009442714624728
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.05602
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.36929523026673
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor32.8942302222222
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.24502966658
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor53.0456479007323
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.001861466099423
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.32995466491555E-17
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.2335811384724E-16
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-3.5527136788005E-15
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor3.33066907387547E-16
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.368475785867E-15
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00158736617824
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.005286962962963
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.252249242755387
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-8.89066666666667
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.049124387562074
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-13.0466202223284
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000240028783018
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001130787878788
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.124170945112237
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-3.0922426060606
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.023106759724667
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.37069184786364
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.001199144494016
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000444571428571
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.097896660645236
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1.37824642460317
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.017180598405036
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-3.27786784443646
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.001353445011249
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.005752571428571
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.197794616460115
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor4.34444244444444
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.028448436958572
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.60962030464827
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.000940664268274
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00877625
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.000959235545458
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.00873467361111
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.002628366804812
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.95404270429763
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.000145108263571
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0230765
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.342948664108702
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-1.00347234722222
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.058809292977375
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor8.78222648369546
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.005877999492802
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.05372
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.37563278514271
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-7.35521672222222
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.224780127322499
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor27.5702883896418
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.1636398935783
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor12.0196808174218
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.3765
PaDEL2DALogp2Square of AlogPALOGP descriptor1.89475225
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor5.32998656179964
PaDEL2DAMRMolar refractivityALOGP descriptor46.2731
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor7.33652860422222
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.26192602196274
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor21.976344
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor11.1465363639025
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptorNA
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.749485078821171
Pybel1DatomsNumber of atomsConstitutional descriptor18
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor134.964072
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2805.94170680649
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1562.473602
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor29.300207238792
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4276.71284815577
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor134.839584
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2519.4729149282
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1587.397782
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor35.34779448
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5032.27454878394
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor201.674692
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3903.30938170465
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1832.538511
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor46.466272636
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor6340.96139575236
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor241.139708
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor5065.47167709594
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1574.320829
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor45.783238685094
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor5909.90329158032
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor203.883728
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor4410.63861771149
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1106.223266
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor34.520518659943
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor4326.22648165171
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor154.17642
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor3327.80111437449
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor944.287605
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor24.848500529094
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3209.8783396904
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor122.848732
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2647.17311271095
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor638.568931
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor15.441446356245
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2036.84158752967
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor63.366876
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1384.70993330585
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor251.680341
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor5.969803306547
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor789.481229360583
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor16.189632
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor370.101928720399
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor17.143056
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.979380890849
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor113.097375056397
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.169968863245104
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.00836
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor24.6473141448011
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor592.096144
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor4.41053399844
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor954.821662213181
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.033506389789614
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.39391839684799E-16
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.22044604925031E-15
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-6.3948846218409E-14
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor5.99520433297585E-15
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor4.2632564145606E-14
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.042858886812468
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.142748
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-6.81072955439544
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-240.048
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.32635846417599
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-352.258746002866
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.007920949839609
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.037316000000001
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-4.09764118870381
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-102.044006
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.762523070913999
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-177.2328309795
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.033576045832447
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.012448000000001
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-2.74110649806662
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-38.5908998888889
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.481056755341002
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-91.7802996442208
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.028422345236231
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.120803999999999
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-4.15368694566241
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor91.2332913333333
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.597417176130001
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-12.8020263976137
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.015050628292388
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.140419999999999
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.015347768727326
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor16.1397547777778
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.042053868876996
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.2646832687621
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.001160866108572
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.184611999999999
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2.74358931286961
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-8.02777877777775
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.470474343818997
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor70.2578118695637
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.011755998985605
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.10744
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor2.75126557028543
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-14.7104334444444
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.449560254644999
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor55.1405767792836
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor11.0638783215624
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.5551284672166
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptorNA
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.75876700061544
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTSBCUT descriptor0.189869984489693
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTSBCUT descriptor-0.29806383307116
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTSBCUT descriptor8.65000551063474
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTSBCUT descriptor3.63902068023628
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTSBCUT descriptor15.9949168901564
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTSBCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor223.743399060097
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.27669106326971
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.385723142227977
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.563683012697245
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.780467492443688
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.872697846866925
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.823572351431924
Pybel1DbondsNumber of bondsConstitutional descriptor18
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor9.703656
PaDEL2DC1SP2Doubly bound carbon bound to one other carbonPaDEL Carbon Types descriptor1
PaDEL2DC2SP2Doubly bound carbon bound to two other carbonsPaDEL Carbon Types descriptor7
PaDEL2DC3SP2Doubly bound carbon bound to three other carbonsPaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.23420451868201
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.52705044398087
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.52705044398087
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.93185165257814
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.10172766417996
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.10172766417996
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.90588312240746
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.90588312240746
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.1668150461385
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.1668150461385
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.714544851086989
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.714544851086989
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.91829583405449
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.42508246968907
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.62006996992945
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.63943194468483
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.222222222222222
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.444444444444444
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.94988
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor43.721
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.39358689792446
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.52141561114718
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.72556294210466
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.830826797137744
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor41.002381981095
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor311.328572655095
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor44.2096665804979
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.39020186069558
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.37462862756551
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.761544605180417
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.563319947184529
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.549017707290779
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.567123979247721
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.40820403032002
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.562828640014583
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.51909420579574
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.440872991134334
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.461804449592783
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.551222272352826
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.102739403132452
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.272081542252147
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.460837088180236
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.494427743015061
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.203945425754195
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.368462501147146
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.421175631503578
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.055699559724486
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.150541224565577
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.366536132500758
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.361106678754712
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.116726188291888
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor107
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.995765459873915
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor27.5616099474864
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor44.3880191870315
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.8496120148266
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.331835342308
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptorNA
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor132.057514876
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.333333333333333
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.454440288362672
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.314410964137547
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.052759542893371
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.1
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.8
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.4
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.545559711637328
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.377453230541045
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.045487415633019
RDKit1Dfr_aldehydeNumber of aldehydesConstitutional descriptor1
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor10.01
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.889390066619106
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.474953389662422
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.944437897380308
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.785127167905804
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.942704637430438
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.907759850467308
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.869515686499244
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.72058362460203
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.11842403196805
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.09349777666689
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.13263003305076
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.15227492731567
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.68705052498886
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.601684463341014
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.02933770695432
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.00001312547892
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.04424791731503
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.06423258296455
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.843276661060333
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.68770868397341
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.01114646892714
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.992372978021672
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.02290806081635
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.03954631919177
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.820457517604409
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.757087321421488
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.08036561460122
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.849361834867336
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.06189789573426
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.983552286471526
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.60243921796961
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.13209766353287
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.9466595081258
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.08356011815203
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.913248577277245
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.882738729460127
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor2.22052102341205
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.29550755682494
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.711007613734698
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.26958240121557
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.67520431509236
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.725080845445563
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor3.29841894327602
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.75359692966798
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor6.62890243801566E-05
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.61308742495374
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.017615546016816
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.371431514018501
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor8.55097000170156
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.85147098208368
PaDEL3DgeomShapePetitjean geometric shape indexPaDEL Petitjean Shape Index descriptor0.762552024588007
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.444444444444445
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.1875
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.151111111111111
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.090277777777778
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.060408163265306
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.027777777777778
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorNA
PaDEL3DGRAV.1Gravitational index of heavy atomsGravitational Index descriptor785.043730277286
PaDEL3DGRAV.2Square root of gravitational index of heavy atomsGravitational Index descriptor28.0186318416386
PaDEL3DGRAV.3Cube root of gravitational index of heavy atomsGravitational Index descriptor9.22496265054332
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor1273.65658552312
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor35.6883256194953
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor10.839704634463
PaDEL3DGRAVH.1Gravitational index - hydrogens includedGravitational Index descriptor866.112469918771
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational indexGravitational Index descriptor29.4297888187933
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational indexGravitational Index descriptor9.53216234820023
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.37
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor9
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor10
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor124.098
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.25162916738782
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.74484253175324
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.54985503151286
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.53049305675748
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.94770277922009
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.72548055699787
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.01129379444072
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor251.667162343558
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.1
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.04040404040404
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.020833333333333
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.025185185185185
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.018055555555556
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.020136054421769
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.027777777777778
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.252391946677661
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor6.74587485515643
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.61658786308363
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.85978948980016
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.694733111355767
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.669820218293
PaDEL2DKier1First kappa shape indexKappaShape Indices descriptor8.1
PaDEL2DKier2Second kappa shape indexKappaShape Indices descriptor4.7603305785124
PaDEL2DKier3Third kappa (κ) shape indexKappaShape Indices descriptor3.11111111111111
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.836818865532112
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.719832408638769
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.69489124711418
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.67660973367982
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.758299718129844
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.59108449317612
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.50542605564798
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor6.59960629588561
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.61011794418062
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor6.58820659200783
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor6.32565389628269
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor5.83041980016978
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.64540766936397
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.79447774445141
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.788609079593379
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.26221199710263
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.64365836370783
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.69971816035648
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.09674260420531
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.038683812573686
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.041667777207617
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.016983413279893
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.026303720747067
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.038603098911765
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.038882872434914
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.023192566102781
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor59.9981485305463
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
PaDEL3DLOBMAXThe maximum L/B ratioLength Over Breadth descriptor1.83840929503667
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.83840929503667
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor1.8987
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.968888888888889
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.197132516802777
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.37407116193422E-16
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor9.00887632707305E-17
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.08004159233993E-16
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.35929217076579E-15
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor4.46497663729036E-17
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.168104855576454
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.094376347071813
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.184218302364385
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.270280429321627
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.200483428181278
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.245950812906336
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.025419468082819
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.020185431609924
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.09068237613597
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.094005623027822
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.094301886164149
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.101246606656858
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.126991499973504
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.007935941245474
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.071494195321316
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.041899336609862
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.070116401188615
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.061793341662459
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.143332194717054
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.102687815576069
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.144449941903023
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.132073084400969
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.116102010648916
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.011492371735926
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.099617991823126
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.156662799000356
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.000700532306149
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.030666006372438
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.01072672889572
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.036837003253393
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.015367218997755
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.411933238129237
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.250456334418033
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.030506029186368
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.240008868306458
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.165559792956629
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.622490430602392
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.958943234559083
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.00462833341992
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.22360203210511
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.917358826218338
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.51974647272168
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.89137329931973
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.298563660041056
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.89137329931973
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.142357231367725
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.1118
PaDEL2DMDEC.22Molecular distance edge between all secondary carbonsMDE descriptor11.4675011251053
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor4.68730727977261
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.44338968729208
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor10.2294573325557
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor16.1480177049408
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor23.1526319393746
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor28.7269857562069
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor29.1474601580985
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor26.4807934914318
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.770833333333333
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.142357231367725
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.770833333333333
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.298563660041056
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.493
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.499
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.931
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor5.001
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.148
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.34
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.8987
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor41.54
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor132.162
PaDEL3DMOMI.RRadius of gyrationMoment Of Inertia descriptor4.59136636182558
PaDEL3DMOMI.XMoment of inertia along X axisMoment Of Inertia descriptor958.01892850116
PaDEL3DMOMI.XYX/YMoment Of Inertia descriptor1.11859312400251
PaDEL3DMOMI.XZX/ZMoment Of Inertia descriptor9.04124974300924
PaDEL3DMOMI.YMoment of inertia along Y axisMoment Of Inertia descriptor856.449863622631
PaDEL3DMOMI.YZY/ZMoment Of Inertia descriptor8.08269740713065
PaDEL3DMOMI.ZMoment of inertia along Z axisMoment Of Inertia descriptor105.960896527818
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.704136526946108
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor11
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor12
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor13
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor14
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor8
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor6
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor4
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor2
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.95838779956427
Pybel2DMRmolar refractivityMolecular property descriptor41.54
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.993445010924982
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.660117239975575
Pybel2DMWMolecular weightPaDEL Weight descriptor132.15922
PaDEL2DMWMolecular weightPaDEL Weight descriptor132.057514876
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.81743934791067
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.76120011569356
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.48863636973214
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.24174701505964
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.99396142730657
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.75809450442773
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.51806418123308
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.28576542051433
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.04840950482996
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DnAtomNumber of atomsAtom Count descriptor18
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor4
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor10
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor10
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor18
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor5
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor5
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor5
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor13
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor13
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor5
PaDEL2DnCNumber of carbon atomsAtom Count descriptor9
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor8
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor10
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.09193013065416
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.911542664574581
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor50
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.796488740903845
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.779880145528666
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.891212577021408
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.813221605759179
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.796594164742787
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.78440648911988
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.83886647875323
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.198836577531676
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.2151246594027
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.106493978364293
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.182965505771059
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.19873825191649
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.21077187853133
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.157796631807124
RDKit3DPBFPlane of Best FitGeometrical descriptor0.095315044693564
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.28616052312956
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor36.4078554491419
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor11.6394715985309
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.428571428571429
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.77258872223978
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.09104245335832
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.55534806148941
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.89182029811063
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.34380542185368
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.04305126783455
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor4.17438726989564
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor4.04305126783455
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor3.89182029811063
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor80.7118165076544
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor800.306316966083
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor877.969126480314
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor204.49135454776
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-141.480246332921
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-23.7410077140341
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor245.493736528855
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the moleculeCPSA descriptor169.848326322175
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor20.4686588664637
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.443368782283874
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor4.75555555555556
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.66215880020065
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor8.14168027195937E-92
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor9.46707365644186E-92
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor7.24613808027275E-93
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor1.24292243426344E-92
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor1.17756638064522E-91
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor6.48203794480195E-92
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor1.25524025961991E-92
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.32671841884962E-165
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor1.5426964180681E-165
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor1.18078634084115E-166
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor2.02539037601124E-166
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor1.91889014851245E-165
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor1.05627325635341E-165
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor2.04546275079717E-166
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.48154823846556
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.45117915767325
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.317167667435045
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.47217845924407
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.9326699635256
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.68582659743969
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.00133287143365
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor4.16983987851159E-261
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor4.8486528513527E-261
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor3.71117932945445E-262
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor6.36574682272696E-262
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor6.03101950652665E-261
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor3.31983809402966E-261
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor6.42883375032939E-262
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor3.854642570492
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.85457903789725
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor3.85464294554633
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor3.85419611217321
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor3.74742681379244
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor3.85446908439666
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor3.85431914139275
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.57941956025954
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.17765210903402
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.227808840887418
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.785641672685687
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.39429654408417
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.44126365851054
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.588526941080824
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor11.4308548598118
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor14.0850507950728
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor6.79463366071026
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor7.50156735760216
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor8.90839879976917
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor11.8038960575354
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor7.10093304923443
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.43414341653683
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.75463988170751
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.917925125779906
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.01321849531445
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.10238241624493
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.495923862297
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.961293281773033
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor4.76809944307712
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor5.75665250909924
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor1.27388874166381
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.96888460169791
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor4.56319217728494
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor4.76837990286153
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.60874362586839
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor4.0592727694099
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor5.16619969769019
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.407942501774007
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor1.71253173380852
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor2.30120410167547
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor4.2651461476316
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor1.18476234771373
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor2.59548238226945
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor3.40746402565597
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.79846664811773
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor1.30284011770138
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.57079172480637
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor2.75547799889675
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor1.07658407730063
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor5.81838386152791
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor7.7731790964464
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor1.15751095044902
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor2.45607614710853
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor3.38581315141167
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor6.17774020344545
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor1.87094254424455
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.937655295131257
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.51502511244004
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.012745271188383
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.180988548133591
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.289311347870967
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor1.04866355468542
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.088625621647623
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.33732466749878
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor2.65143961976676
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor1.44994735432365
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.738571757621867
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor4.31809157906077
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.02706410776686
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.907765126467179
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.9845653952149
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor2.20693572609471
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.14280213100684
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.19954265164878
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor2.27532589778997
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.94162928691733
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.14325528944273
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.47358616830801
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor3.57881549083493
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.124860276502736
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.690445951213459
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.23620384113595
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.64263578359299
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.432262696385997
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.46226914866598
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.37801388816975
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.34311097299462
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor0.535950568701501
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor3.70421166693254
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.1396340085201
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor0.752401377398891
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor0.946456530903268
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.47169339194415
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.020742024277712
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.165053828779715
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.464550941597733
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.00892359369029
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.089704761531246
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor0.968672443293099
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.12636373123204
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor0.086212354749787
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor0.147879144231255
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.40103279050115
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor0.771213229182676
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.149344681759786
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor2.19994755514812E-09
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.55807951788854E-09
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.95796484527454E-10
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor3.35847648048032E-10
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor3.18187916202909E-09
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.75149883718199E-09
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor3.39176023625616E-10
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor9.63663107970258E-40
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor1.12053892051874E-39
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor8.57665212826735E-41
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.47114410779977E-40
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.39378757247706E-39
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor7.67225022748984E-40
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.48572369514531E-40
PaDEL3DRHSATHSA / total molecular surface areaCPSA descriptor0.879625343936705
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.430765899816214
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor23.3332105885448
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.2
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.2
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.206020070921067
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor10.3924016600672
PaDEL3DRPSATPSA / total molecular surface areaCPSA descriptor0.120374656063295
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor17.44
Pybel1DsbondsNumber of single bondsConstitutional descriptor10
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.204124145231932
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.102062072615966
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.072168783648703
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor133.981014371257
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.30015627785989
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.418434991312729
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.611487024498259
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.846656248142674
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.946708340762638
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.893416681525275
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor6.28616052312956
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor5.563451491697
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor36.4078554491419
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor6.07602010683388
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.79453718407182
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor12.3621806299634
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor41.9713069408389
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor12.6744574850299
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptorNA
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor55.1232198949629
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor88.776038374063
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor42.557684797011
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor65.3955195325778
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor17.2509803921569
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.005317385735168
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.51232198949629
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor8.8776038374063
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor27.5616099474815
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor44.3880191870315
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.43836641087027
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.04452243772342
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.17438726989564
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.51745289646471
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.9555926083963
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor17.8820101966497
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor11.8821103195604
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.42516489403325
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor173.61146404725
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor120.327894385683
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.58985199356795
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.544089709258716
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.57435096949367
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.25455423010093
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor373.75755528798
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.9251383458935
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor325.266364425084
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor162.746083576947
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.00857136772183
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.852648153443139
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor7.4987826336317
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.26348394125308
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor552.365727190513
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor22.6851065053772
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor471.211350822636
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor157.407003492038
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.43900817381669
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.956839105821546
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.76289637771361
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.09670443944809
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor578.874946869787
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.3287799515866
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor625.862406642471
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor177.667904369281
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.17084516863424
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.13454764317953
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.990651608141
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.00734974781405
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor662.34183026156
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.8257414613344
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor781.864343308531
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor250.155940704615
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.17047605196631
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.40924303495551
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor16.7210930999752
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.97839576835768
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor816.052631754097
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor45.8304837156451
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor970.774496476812
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor266.391581717113
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor5.99723720444221
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.51376153694283
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor24.8140319765577
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.92766792402045
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor810.505849170729
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor57.3937198745479
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1242.78406216048
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor235.400226292555
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor5.42127817678
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.53534203616278
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor32.6442246794437
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor7.1900192142592
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor727.101755975556
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.2469157239128
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1528.09896362835
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor72.9967027473386
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor4.05685137099305
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.2833784959745
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor33.9104181290049
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor8.25750812390017
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor474.424236679421
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.27517597511378
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2CPSA descriptor395.818290504657
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.34157157730701
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor22.5293250129808
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor31.4071655715584
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor45.8973905672315
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor63.5488750216347
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor71.0586500259616
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor67.0586500259616
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor7.40519878875889
PaDEL2DtopoDiameterTopological diameterTopological descriptor7
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor17.07
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape indexTopological descriptor0.75
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.89863366203032
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor90
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.06145691892802
PaDEL2DTPSATopological polar surface areaMolecular property descriptor54.1668005719579
Pybel2DTPSATopological polar surface areaMolecular property descriptor17.07
RDKit2DTPSATopological polar surface areaMolecular property descriptor17.07
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor8.27046805462742
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.70134640303916
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor8.06425492907408
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.95035497047788
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor80.9133178867077
PaDEL2DVABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptor136.571794829361
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.096225044864938
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.032075014954979
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.018518518518519
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor19.8583426274272
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.162869141123362
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.155799855544768
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.016286914112336
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.015579985554477
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-1.81480821579817
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.85918307272969
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor20.8476754538018
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor12.8235756854105
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor14.3468204911758
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptorNA
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor52.1012550729088
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor41.5279112973168
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor5.21012550729088
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.15279112973168
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.95318903816032
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.72636576254973
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor19.8350281453624
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor9.89137329931973
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor1.05055555555556
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor9.70158966364324
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor4.02314814814815
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor19.5461952384505
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor13.653787601113
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor92.0180608005541
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-63.6640015316611
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-10.6830995184503
PaDEL2DWPATHWeiner path numberWiener Numbers descriptor133
PaDEL2DWPOLWeiner polarity numberWiener Numbers descriptor9
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor110.468521390675
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor76.4292145892944
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor9.21059132424184
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor19.7045455669635
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.97045455669635
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2.42377393310424
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.42377393310424
PaDEL2DXLogPXLogPXLogP descriptor1.968
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor42
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor33.0130333391026
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor31.048294636681
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor25.4738810559266
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor18.8579791734776
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor17.9040944511752
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor20.7973277864317
Download

DISCLAIMER

FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.