1H-Benzimidazole, 5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2- pyridinyl)methyl)sulfinyl)-

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.79636030232558
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor162.00798360531
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor112.933279604651
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.62391993470072
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.03276585035605
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor227.122571191885
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.87172297777778
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor146.042081440778
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor114.8586198
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.89831399733333
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.06305441243713
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor270.216828528124
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.87360902631581
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor155.633140670284
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor93.2878123421053
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.60033869275049
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.94100606454408
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor226.947497933272
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.98858346987952
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.084492331271
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor95.5690211445782
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.65945528046806
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.4876171352075
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor232.200595416509
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.9473588080808
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor159.559058844208
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor74.4401700202019
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.46036509483076
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.14881323523299
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor193.660052589816
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.60377141747573
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor157.582239595743
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor62.2237063203883
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.3477978021872
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.70624076071757
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor166.371917555668
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.61148588118814
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor167.980114414298
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor54.8924383168318
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.10319270242983
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.81359247035815
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor141.830960721238
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.76972495890412
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor164.968508538917
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor63.1764824931508
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.30427817408398
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor3.01082360899712
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor169.732573038728
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.94789077966102
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor158.311080109813
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor65.4126135084746
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.38728289123888
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.34965473948525
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor192.679300649772
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0144917556781935
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0820478301784748
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.5957578119901
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor48.4049378583018
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.289891335395967
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.16915951800341
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor50.7039051823975
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00526613199444824
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-4.95180337719893e-05
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.289226664543901
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor6.94765474324864
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0170378398954992
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.195273541555779
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.360583981720419
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.001063625584463
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00648530722865841
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0394019603514165
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7.13813472707155
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0382428906033394
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0252427036314721
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor12.4285971901463
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000134302971824443
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00420470549368914
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.273962455215054
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-2.95339779946175
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0297213573770588
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.00636635408861343
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-7.33658368861345
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0011268028268139
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0120132541859918
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.153734518089381
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-7.64684563866352
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0077330664946134
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.152395249019359
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-8.84337554657774
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00137093460103361
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00756361010149803
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.37145603462643
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-6.16619170160727
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0853615646530672
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.120994084696017
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-12.2336280876871
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.00124510310891534
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00557576848604274
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0675425608070477
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor12.2994364751083
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0529594873075062
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.000868340463153455
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor13.0223478759501
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.00352125542543418
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0121489770849849
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.322467820166935
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-4.40732963944229
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.00277173665377981
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.248580456385499
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor6.88333692962521
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.00265720666704734
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0268498278134768
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.215801620313698
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-14.5330747510885
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0343439262587949
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.31075973480991
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-5.41629173857322
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor16
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor74.0793333753513
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor80.3058074616826
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.521900000000001
PaDEL2DALogp2Square of AlogPALOGP descriptor0.272379610000001
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor37.650092995513
PaDEL2DAMRMolar refractivityALOGP descriptor100.4026
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.02592354576745
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor54.7828539647529
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor51.195067
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor75.2918264840997
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.719467509773838
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.443400273196259
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.278321333014047
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.18260194701087
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.116359662084204
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0729335662273202
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0478099830413974
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0307396095668968
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.765654526097895
Pybel1DatomsNumber of atomsConstitutional descriptor43
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor335.243493
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor6966.34329502833
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4856.13102300001
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor69.8285571921309
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor173.40893156531
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor9766.27056125106
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor354.227534
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6571.893664835
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5168.637891
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor85.4241298799999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor137.837448559671
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor12159.7572837656
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor598.394286000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor11828.1186909416
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7089.873738
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor121.625740649037
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor223.51646090535
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17248.0098429286
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor663.052428
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor12706.0128634955
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor7932.22875499999
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor137.734788278849
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor289.472222222222
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor19272.6494195702
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor786.788521999999
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor15796.3468255766
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor7369.57683199999
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor144.576144388245
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor311.732510288066
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor19172.3452063917
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor783.188456
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor16230.9706783615
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6409.041751
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor138.823173625282
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor278.742798353909
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor17136.3075082339
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor768.760074000002
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor16965.9915558441
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor5544.13627000001
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor111.422462945413
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor284.172839506173
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor14324.9270328451
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor567.189922000001
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor12042.701123341
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor4611.88322200001
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor95.2123067081309
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor219.79012345679
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor12390.4778318271
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor468.925556
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor9340.35372647894
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor3859.344197
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor81.849690583094
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor197.629629629629
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor11368.0787383366
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.623145494162322
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.52805669767442
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor68.6175859155745
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2081.41232790698
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.4653274220266
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor50.2738592741464
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2180.26792284309
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.236975939750171
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00222831151973952
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-13.0151999044756
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor312.644463446189
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.766702795297463
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-8.78730937001006
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-16.2262791774188
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0808355444191882
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.492883349378039
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2.99454898670765
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor542.498239257438
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.9064596858538
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.91844547599188
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor944.573386451118
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0111471466614287
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.348990555976199
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-22.7388837828495
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-245.132017355325
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.46687266229588
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.528407389354915
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-608.936446154916
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.111553479854576
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.18931216441319
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor15.2197172908487
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-757.037718227689
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.765573582966727
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-15.0871296529165
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-875.494179111196
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.141206263906462
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.779051840454298
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-38.2599715665222
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-635.117745265549
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-8.79224115926592
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor12.4623907236898
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1260.06369303177
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.125755414000449
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.563152617090317
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor6.82179864151181
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1242.24308398594
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor5.34890821805813
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.087702386778499
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1315.25713547096
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.257051646056695
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.886875327203895
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor23.5401508721862
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-321.735063679287
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.202336775725926
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor18.1463733161414
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor502.483595862641
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.156775193355793
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.58413984099513
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-12.7322955985082
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-857.451410314223
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-2.0262916492689
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-18.3348243537847
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-319.56121257582
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor76.6253683251343
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor49.8394106252604
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.604282912077528
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.31479680916303
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.168350266474577
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0910525791509205
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0512298480594286
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0271676083949021
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.01573981759903
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00885943134688786
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor1.90057283394151
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.183223638903307
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.349709333814646
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor11.4120503464131
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.8620560168522
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720722080575
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor920.829921378911
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.298911673398496
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.630414789633428
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.769608205106977
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.805153746730523
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.837634384878996
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.861994863490352
Pybel1DbondsNumber of bondsConstitutional descriptor45
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor32.280933
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor3
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor8
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.2672202345721
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 descriptor14.0439282108004
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.8604247917281
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor11.5284071031027
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor7.44349249778277
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.76242439076959
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 descriptor5.46104893925831
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.82746646657711
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 descriptor3.90056449376034
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.06084531371429
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 descriptor2.60925549208348
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.70932239513117
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.71412246653514
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.81529898630163
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.01801017467017
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.814408139736137
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.62836162810823
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.4888267443873
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.1429
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor94.0675
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.50717631296796
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 descriptor26.2720859264136
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 descriptor25.3509471005129
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.6454280628741
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.740832603687351
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.09780856038841
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor352.655597244059
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1238.92581268322
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor61.0561721695131
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.52944545953525
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.56132394081156
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.987229735762022
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.571110354588331
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.59874657964957
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.361092798854323
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.471602108193011
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.573773405519296
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.585963655083306
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.457850808829473
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.494822858626696
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.547940197145944
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.206459230126377
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.334508035956845
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.511874683736104
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.514483753907258
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.289206684409261
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.44124309975293
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.49874128607859
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.17328057470665
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.291698416238552
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.443797370279846
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.460876531820998
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.240172242523289
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor513
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.996333373028302
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor122.254378331738
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor218.51546941053
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor99.2796460185046
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor101.919151743114
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor86.1075522427182
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor127.82730999453
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor189.975812804363
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor118.703705728842
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor86.0963520292203
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.7995690429043
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.20889849216447
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.75285360674679
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.15643648182071
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor39.3532560800428
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor20.4164386541681
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor32.0465756047661
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.9519355628416
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor9.4737259076001
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor11.53332
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.48056
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor27.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor12
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor15.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.15625
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.65625
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.01945
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.15625
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.16968
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.05865
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.11103
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.02228
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.15351
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.61085
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.85694
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44118
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.5522
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.83467
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor20.88256
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.38565
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.64365
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor20.8238
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor5.86267
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor5.66568
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor41.70636
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor11.52835
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.87011
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01607
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02682
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.86766
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.24428
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.23607
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.56078
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.20231
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.41908
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor345.114712468
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.395348837209302
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.24203184050078
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.438695444266005
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.046176513213384
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.20833333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.70833333333333
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.75796815949922
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.37385716599517
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.043148871006941
RDKit1Dfr_Ar_NNumber of aromatic nitrogensConstitutional descriptor3
RDKit1Dfr_Ar_NHNumber of aromatic aminesConstitutional descriptor1
RDKit1Dfr_aryl_methylNumber of aryl methyl sites for hydroxylationConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor2
RDKit1Dfr_imidazoleNumber of imidazole ringsConstitutional descriptor1
RDKit1Dfr_methoxyNumber of methoxy groups -OCH3Constitutional descriptor2
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor2
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1Dfr_NhpyrroleNumber of H-pyrrole nitrogensConstitutional descriptor1
RDKit1Dfr_pyridineNumber of pyridine ringsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.294117647058824
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor124.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.30166242032662
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.77594295328016
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.34699000000818
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.784177268410165
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.14908942086971
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.782531639777509
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.976777665452888
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.20714154161288
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.1205694759222
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.04226110838539
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.886932991185822
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.934743843393674
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.792435069387283
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.721169174229507
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.17136534427658
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.10653449769004
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.29858543369323
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.01988445855847
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.12375919085166
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.13034011776302
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.06869721443353
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.32855455090935
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.30890254597761
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.966195625552319
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.12734857949635
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.93724474933095
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.20483303707603
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.09061680417516
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.680636693978053
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.708739534652082
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.23702275127696
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.37320948777812
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.52640218149259
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.866936694466323
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.28443335851933
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.970181538772626
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.92579016662992
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.861233423718145
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.767529120728014
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.749535757255483
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.55337458401029
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.731712228767303
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.801131330576694
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.81259905767245
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.862213011599785
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.37051566477224
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.16172760111292
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.905068640109933
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.853274628709564
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.42659788820877
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.63476458763947
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.13165565837537
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.28594285374211
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.10161160506119
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor2.07200769647467
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.03783893037625
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor16.1047205318813
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor8.86168778845204
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.817342352420486
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor5.5
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0990715233139476
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.33333333333333
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.10416666666667
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.74277777777778
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.680833333333333
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.602675736961451
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.334254535147392
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.195523116654069
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.210015432098765
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.8777884070295
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-3.47844347512668
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2339.23206511672
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor48.365608288501
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.2746914740235
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor4886.84907767056
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor69.9060017285395
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor16.9697837846081
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2533.84190860327
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor50.3372814979441
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.6330545241205
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-2.41
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor24
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor5
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor24
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor326.272
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.931438072142438
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.0183487053356594
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.294117647058824
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.71214228816696
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.61096576840047
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.40825458003193
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.61185661496596
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.79790312659387
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.9374380103148
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.001720136632956
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor353332.364506567
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.211538461538462
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.0076208864087652
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0900900900900901
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0539529914529915
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0528114478114478
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.025216049382716
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0241070294784581
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0145328058759736
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.00931062460257472
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.0123538489469862
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.518159741438912
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor16.4478620099873
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor6.6042589677067
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.98924702671277
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.837095852828649
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.832359964877038
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor18.7810650887574
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor8.13148283418554
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4.0656
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.864938193983756
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.851832324981538
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.835422746329876
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.835965849779858
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.859937290018539
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor24.4011047622256
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor24.9905834964416
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor19.3398971063312
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor22.1466777672746
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor24.4582246284274
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor24.718629806364
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor21.8067202172588
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.30622001105522
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.4355418226569
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.48241442092101
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.88360623243067
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.34509231039973
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.35377291558514
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.75362826126546
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.666671687711107
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.708820365885313
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.431284999948527
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.543781908480186
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.669134794879236
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.6812593313554
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.492290246782169
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor142.244673474776
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.45456185477696
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor2.67848234842671
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor2.67848234842671
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.7654
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.990232558139535
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.363388129871141
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000603526426771738
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.181247218325192
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.143531942207773
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0587731946945807
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.167020443787903
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.00711156232292735
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0733952191909703
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0790430071648601
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0246916919693957
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.147467077593765
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.131921468267076
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0215904701135902
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.245121103501531
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00926754320227294
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0512470041504187
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.171681725858757
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.061014390889363
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.102525856236655
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.00544523992712763
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.144694647527079
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0777547491025847
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.146417695140261
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.0963395052396171
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.157976561421244
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.026675742081255
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.13034598501974
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.17441211904222
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.094601001526442
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0921853763231187
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.232777199544572
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.127387658665277
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.294460558941751
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.103488089377779
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.241275855255705
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0859180306764975
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0679575373768451
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0423263231422404
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.254094665116874
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.182687375720175
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.000742704866001806
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.256831260414849
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.242983355752594
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.148071887563117
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.2020781711009
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0910512405231071
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.00956129526946313
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.212614662548362
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.135755557779302
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.183359885858811
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.327246043619577
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.135234569238654
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.300239508490476
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.118471723937123
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.265797549457237
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.106821983811487
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.680257542832
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.496684969170117
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 descriptor3.91054224055878
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 descriptor2.55050752708491
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.8777884070295
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 descriptor5.87778840702948
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 descriptor5.68025754283195
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.8686802931049
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor4.49151622120041
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.980618641206029
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.680257542832
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.8777884070295
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.404498601137986
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor5.2090473963944
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2.10691826290196
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor2.19355905852345
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.694555933484505
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.585647988074936
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.585647988074936
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.404498601137986
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.197302611956166
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.95706822138099
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.474743323255228
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.18724735624703
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.42290888609319
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.8686802931049
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.5161
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.855542042896148
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor3.27204887565737
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor6.712204891116
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor2.40337409204079
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor11.2818153509274
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor7.65446829431193
PaDEL2DMDEN.22Molecular distance edge between all secondary nitroqens MDE descriptor0.814325284978472
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.308606699924184
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor0.0909090909090909
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.24022633744856
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.58406875087035
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor18.9502821822949
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor37.1592210866531
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor40.8052080851427
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor42.2187411988409
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor42.9175074823758
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor43.058134231027
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.277212459057697
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.197302611956166
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor12.8777884070295
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.76956822138099
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor4.44786627266966
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.627155769715294
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptor-3.47844347512668
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.32828530486269
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3.18724735624703
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.404498601137986
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor5.2090473963944
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2.10691826290196
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor2.19355905852345
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.505155762420477
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.566517329638722
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.566517329638722
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.404498601137986
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.496684969170117
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.61931335301611
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.474743323255228
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.18724735624703
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.20871581996703
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.627155769715294
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.416
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor2.156
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.939
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.246
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor14.814
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor3.406
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.56
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.89974
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor93.0211
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor345.424
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.58158462714031
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor7144.55364986925
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.05197554828247
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor11.020180467771
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor6791.55866458487
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor10.4757002059252
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor648.315485464489
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.691617699484752
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor92
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor37
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor50
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor63
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor76
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor80
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor85
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor94
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor89
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.977382580939352
Pybel2DMRmolar refractivityMolecular property descriptor93.6992
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01145852741408
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.645411788373512
Pybel2DMWMolecular weightPaDEL Weight descriptor345.41606
PaDEL2DMWMolecular weightPaDEL Weight descriptor345.114712468001
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.9035408598281
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.84418708645859
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.70711026474888
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.59167373200866
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.47022413589997
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.35725915349991
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.24096656551794
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.128988323424
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.0149337991843
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor43
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor12
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor26
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor45
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor8
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor37
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor37
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnCNumber of carbon atomsAtom Count descriptor17
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor8
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptor1
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor19
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor1
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor1
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor24
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor4
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor3
PaDEL2DnONumber of oxygen atomsAtom Count descriptor3
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor6
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.085555886939744
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.953528956193792
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor5
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor9
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor4
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor3
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor5
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor5
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor126
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.891397235219099
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.888239976584692
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.909958795989171
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.901221549987692
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.890281830886584
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.890643899853238
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.90662486001236
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.084248568320727
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.086566430585178
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.069748873750558
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.076650166051815
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.085361595431343
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.084809453652077
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.072907936683904
RDKit3DPBFPlane of Best FitGeometrical descriptor0.528804680280158
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor14.4577044285473
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor11.4990236665678
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor5.15643648182071
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor9.19287701311168
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.98397852094721
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor25.9802085363045
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor23.3901136234687
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor47.4993471622871
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.461538461538462
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.55534806148941
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor6.54965074223381
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.12713438504509
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.68213122712422
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.16478597392351
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.62401750618734
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.8348107370626
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.04737217904628
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.32435896238131
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.38519439899773
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor554.333265117108
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor6178.09993651146
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor6479.19488588225
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor165.434919234945
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-299.859494687646
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-31.562821313929
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor518.090516479005
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor939.066317995578
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor29.4933508555841
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.769239036567064
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor4.58938547486034
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor4.49959338282524
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor9.28190145203388
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor12.3216290615284
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor1.7360567207129
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor3.74049538059372
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor5.79212412301034
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor9.51629227147372
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor2.89209723858703
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor6.65726056202051
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor8.60301172060292
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor2.29168540876149
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor3.04083068837634
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor4.84709092048803
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor6.78676677286966
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor2.59745137504119
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor8.29173212144279
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor10.760448626224
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.737537530550652
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor3.30863864482505
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.270352517571
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor8.62335504005916
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.27151201168894
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor10.964539077077
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor13.7147203329927
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor2.43949557082387
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor5.35653262702459
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor7.36910371162899
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor11.4925430040929
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor4.14315004532439
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor6.33687463142032
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor8.66745371294608
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.27670850487462
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor2.32478635788576
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor3.87873099700443
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor6.67941753080042
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor1.78931439916716
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor7.1175824087001
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor8.93108338270666
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor1.94125202532621
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor2.43421070394304
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor5.4838446916263
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor6.90147419057407
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor2.11804435219807
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor5.96373979558584
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor7.3981279733597
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor2.68869332274655
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor2.75059992284672
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor4.69991975401432
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor5.95253710810571
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor2.5729477817878
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor7.41530404893604
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor9.0912410223012
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor2.55524205660609
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor2.5073805309667
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor6.58552967276729
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor6.93012278302989
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor2.24218770417804
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor3.11091763416797
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor3.68501529890501
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor1.75440160497699
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.923319746155787
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor3.34035178553447
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor2.79053933633573
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor1.0950630651074
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor3.36729772248427
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor3.82866851553459
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor1.49594398832286
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor1.31805658605241
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor3.34215676344033
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor3.15033974214475
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor1.28005902463692
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor5.74858308630216
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor7.72018211470694
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor0.669362104958815
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor1.32815492944089
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor3.81497425668614
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor5.45847074475436
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor1.07775141170628
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor3.12121288372623
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor4.4517588094065
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor0.173604089054512
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor1.00721369180097
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor1.62183379075928
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor3.38739008593938
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.633342784936832
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor1.04394144258522
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor1.34361350987376
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.091003203771679
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor0.436124770472124
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor0.665622229504443
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor1.10737438607761
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor0.295041862229785
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.5359383015457
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor10.1576294900761
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor12.6000375539648
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.28619054670329
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor11.0278657997437
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor9.49770631225952
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.72370130445897
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor7.41130886769671
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor9.04800716568774
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.971170933404282
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.94115445678375
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor5.63940703100095
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor6.55920517193101
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.62261883535003
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor22.3902191644948
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor25.7047343484304
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor15.4894197134508
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor14.3985641926287
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor21.1134765550418
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor21.5665187209339
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor14.1758078463396
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor14.6488237011414
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor18.0526803693811
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor3.50302228690252
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor6.36692947351299
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor10.9058555643376
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor14.4406661588534
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor4.75965644657721
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor14.3578216253414
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor16.4684512558628
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor10.8418562997638
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor9.00009258828935
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor11.8623462611166
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor13.7881772741609
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor7.89196042578874
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor22.9450014514368
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor29.9969245857175
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor6.60582374831246
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor9.92527984779361
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor14.4633008893195
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor23.3629134806293
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor7.41144489183543
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor23.2922085439554
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor29.5106029313195
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor8.18170342206543
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor10.2841956270407
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor19.0731660632714
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor23.0326069232005
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor8.78186708980323
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor22.4726344248537
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor29.6412351060844
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor6.85535705781231
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor8.98751168750613
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor16.9944170314749
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor22.4226311034273
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor7.68178813032892
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor10.0090265696414
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor12.0440855571446
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor3.64809849726663
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor4.37660580123347
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor9.10802427408328
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor9.65959266424447
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor3.61161718363497
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor12.2929715622306
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor17.2661186091753
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor1.89164046315652
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor3.93061103122742
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor7.9582167054581
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor12.7385323745316
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.87336732563297
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor14.2374587080807
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor19.0091135795936
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor5.06133621836548
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor5.72099205730447
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor11.4686744211841
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor14.4794312769285
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor4.53917817997083
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor10.1082401073992
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor11.9856081622891
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor4.84123127223078
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor5.29729145485345
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor10.462924486906
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor9.72871256572862
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor4.71519852377637
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor10.565368562307
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor12.4324964249525
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor6.33555526316223
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor4.49704837488102
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor10.0385513477629
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor9.60900264366299
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.00401027947493
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor10.454680858793
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor11.6417642027133
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor6.4735110939078
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor4.86582762388502
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor16.0685371082252
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor9.22909549594351
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor4.64446223970735
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor8.74297613031457
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor9.86165023070917
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor6.09867742797173
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.56595733615825
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.32645476437289
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor8.30994751652417
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor5.49520087888483
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor12.2624095380598
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor14.6892040291085
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor5.89840129067826
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor7.50162235790505
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor9.33265698096753
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor12.27865352821
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor6.58146120336689
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor7.9796876666635
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor9.55569299844576
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor3.46537011563723
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor3.84050736677293
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor6.76558796416835
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor7.65404387450947
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor3.61221399758454
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.840279123394882
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.192527091414748
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor3.70647621355654
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.192307692307692
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.346153846153846
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.097277035961762
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.07990875443371
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.159720876605118
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor42.58
Pybel1DsbondsNumber of single bondsConstitutional descriptor28
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.67072818590746
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.472201973392805
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.0962250448649376
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.315235256343043
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.642931539224527
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor12.8777884070295
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor7.35236978123732
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor8.93938249387008
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor6.60767677566105
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptor-3.47844347512668
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor26.6966604693367
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.404498601137986
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor5.2090473963944
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor2.10691826290196
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor2.19355905852345
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1.73682355415456
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2.30407060799016
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2.30407060799016
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.404498601137986
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor326.114956287425
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.315528704470845
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.665460667998444
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.812392092776523
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.849913674221219
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.884199968760513
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.909914689664984
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor9.4737259076001
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor11.4990236665678
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor33.3804291375612
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor16.5524226496511
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor13.8474743993812
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor16.8208309782425
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor29.5523812588186
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor11.0334014352325
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.23762948415262
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.10825081873797
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.80065597517554
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.37729031652884
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.597572362278129
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.99737844373315
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.80357142857139
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor13.6826243997646
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor21.8329704781368
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor14.9519355628416
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor24.7567644879487
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor14.2195950825551
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor41.2167757552404
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor11.4990236665678
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor29.7395610778443
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor17.2672202345721
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor11.5284071031027
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor10.2978893215197
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor9.1300973505435
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.33065871130487
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.54295103327634
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor3.82479864331179
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.61286681318623
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor198.314250516021
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor203.813760672607
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor172.193220310145
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor261.668048802816
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor384.105259619894
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor240.584307276826
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor172.168598893577
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor244.508756663476
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor437.030938821061
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor199.242472629135
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor204.667537600148
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor173.420779355273
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor258.805749765606
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor383.757192998433
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor239.086273444026
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor173.398420368425
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.33941175217749
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor6.55996522401201
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor8.71617871735386
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor186.416744907702
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor311.39879685515
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor154.138210387408
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor158.591600967907
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor130.057063375405
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor190.388819527325
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor329.036788363345
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor181.362750782838
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor130.044886629372
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor42.0274509803921
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.051161345573839
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor10.1878648609782
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor18.2096224508775
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.30176969288063
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.52781406667282
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor7.2258658064697
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.7835729069003
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.9898830416014
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.96192806016777
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.2249341820177
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor122.254378331738
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor218.51546941053
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor99.2796460185046
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor101.919151743114
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor86.1075522427182
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor127.82730999453
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor189.975812804363
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor118.703705728842
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor86.0963520292203
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.95339435296556
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.97500584411657
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.33324866889498
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.89747811416873
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.51791571455211
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.8604497214065
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.86478495900378
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.88870725522871
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.83845194989822
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.77613256419787
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.94513377443933
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.78108436586301
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.54247257389187
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.53228099609676
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.76394746133824
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.55342972933308
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.89790731286608
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.43444297479958
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2360106425711
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.28022747216255
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.1992155118146
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.07537317122396
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.47009153578488
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.07150375417382
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.17162140403059
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.22939896302242
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.02341635772163
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.98171272221353
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.29646399243423
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.97384009690111
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.07101872436471
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.13122129428829
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.96522954095214
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.81556018719025
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.11823841217509
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.81761381362157
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.97156614333071
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.05414823953519
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.82322044121909
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.76496179398794
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.07004661514155
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.74907671730235
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.80594085746635
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87201099498444
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.66638209868762
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.63641669203422
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.89905165691617
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.61281888935998
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.83837773118403
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.82068218008704
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.91031503618074
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.94313557102217
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.89159954968036
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.94567101605837
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.78564080354678
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.76850308784206
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.86359191940116
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.87831036841307
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.78238552900032
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.87598778695479
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.46313575172591
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.47657961710902
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.51462792485862
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.55743730082857
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.61604357118529
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.6168796350669
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.19073412173114
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.12965821094796
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.42490652998078
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.38631226211361
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.27632726349546
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.42298795699084
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.07523926727057
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.02305901327376
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.41344547904128
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.37371646790036
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.11573179353031
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.38659272698585
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.04052126976101
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.972828225488073
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.36962086265052
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.34491166692157
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.09554074284408
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.36713668202669
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.949427939739969
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.864382021139388
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.20127818291561
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.20323773553421
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.01777587827957
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.23385525595825
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.812580671546421
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.753867584703145
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.05717345137305
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.00097397573375
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.852849359774606
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.04186412383916
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.1158936633076
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.97029191355212
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.30330490805908
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.83410873881384
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.72738781871234
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.45297461908959
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.84268328223842
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor7.1730427305317
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor43.4927166788056
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.474743323255228
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.18724735624703
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor10.6316247060602
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor53.7654320987654
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor27.752706900061
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor13.9600465568984
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor74.2301558168317
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1602.52646558268
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor443.337650274624
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor11.4171393214781
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.65755903082388
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor23.205270176063
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor9.99775893047256
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1482.76885311985
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.2260023718897
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor185.935410238578
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor166.995531615882
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.60886293556977
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.58083758383011
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.03099415771085
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.28725004125915
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor373.344084865832
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.7029412429141
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor342.548509361673
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor230.24281106616
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.78619954848121
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.873634315358957
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.84545529836769
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2297523044248
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor541.836079022684
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.7590690090168
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor489.555200364182
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor327.168515317119
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.48071135025033
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.27241920806668
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.4764791636817
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.21001446621141
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor771.030658136057
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.0254168865185
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor636.418053781128
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor328.765922935158
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.15988735050838
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.41400069189855
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor12.7918018701165
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.01723871038177
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor823.106968419123
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor37.0292642784333
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor753.304708032237
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor342.369701933426
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.87404660073424
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.55116157807261
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor13.7292094259408
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.81808385410348
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor867.335784795823
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.6776018558935
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor941.859544829584
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor363.479031713394
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.78004327548955
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.62456017471772
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor16.8140661981458
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.6791064334148
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor892.517388367867
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor54.2379104148725
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1128.94057306146
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor486.420127491239
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor9.55093709694218
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor2.21989372290349
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor21.9360921140909
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.9245596176796
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1267.61977232478
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor65.0335227017598
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1282.20679240041
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor574.573982861247
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor11.7121423576368
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.79612254021051
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor27.7099378570479
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor8.15212070376535
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1650.16494176533
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor73.1416695952813
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1478.99424324443
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor571.96936484212
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor13.2610485078517
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor3.11804335309738
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor29.5228895947241
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor9.27559586290301
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1843.74306052225
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor27.373996460992
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor574.352153939823
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor28.1349456849838
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor73.6221183911794
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor155.27152804122
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor189.554946941373
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor198.309834443536
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor206.309834443536
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor212.309834443536
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor21.2535965272007
PaDEL2DtopoDiameterTopological diameterTopological descriptor13
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor91.49
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor7
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.857142857142857
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor24.5740659081855
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor716
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.09773057366422
RDKit2DTPSATopological polar surface areaMolecular property descriptor77.1
PaDEL2DTPSATopological polar surface areaMolecular property descriptor109.173281774127
Pybel2DTPSATopological polar surface areaMolecular property descriptor96.31
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor27.4724517337064
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.3635355384146
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor27.7536620533045
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor24.0526387253064
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor125.25888392057
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 descriptor292.233595116318
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.826287818310694
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.141126525195512
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0279508497187474
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0967050134916234
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.164601899613045
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor138.969823121852
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0379705487928041
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.19962664685219
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0318408321831903
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0193212063357434
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0564924795798514
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.156461183854049
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0294473115991746
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0977631981104546
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0563884445329298
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00158210619970017
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0083177769521746
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00132670134096626
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.000805050263989307
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00235385331582714
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0065192159939187
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00122697131663228
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00407346658793561
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00234951852220541
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-7.85026668363949
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-3.86713541460431
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-8.27281387665786
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-9.47172482978106
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-6.89675461072887
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.45187358301749
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-8.46036638401553
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-5.58049696847551
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-6.90117846153039
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor151.583538002701
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor71.268519359091
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor102.041119476833
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.5027898898607
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.18471703823878
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.22895985955935
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor4.55262895754602
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.227480427744
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor2.06473823801256
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.2591854079224
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.753051664485468
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.70706113050524
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor2.30170207818859
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor2.55001138392899
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor1277.17474919749
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor228.714715533209
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor874.917669700909
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor368.187985631631
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1620.39972332936
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor337.938441311442
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor196.63081939576
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor243.348696988361
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1665.34468488985
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor53.2156145498955
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.52977981388372
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor36.4549029042045
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor15.3411660679846
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor67.5166551387233
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.0807683879767
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.19295080815667
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.1395290411817
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor69.3893618704106
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor17.165773656499
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor13.0379410637349
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.2579114963848
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.1806247318244
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor17.7370275374072
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13.9748730062364
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.6751870976612
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.1867889162948
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor17.8026897574588
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor141.143705141936
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor23.2738094065865
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor11.9016641436699
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.429624905517763
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor4.15925962035897
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor1.78703351542637
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor5.4976438095134
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.73796328310939
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor3.86218278155965
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor1.90637408981357
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor144.016088964475
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor92.7176620255622
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor113.078975252368
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-204.961591759338
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-21.5739911909649
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor1419
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor39
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor354.128046015577
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor641.875714172222
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor20.1594554942275
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor48.6259583992658
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02608159996941
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor20.7987220680288
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor8.14367174446426
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor9.347906401289
PaDEL2DXLogPXLogPXLogP descriptor-0.337
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor126
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor77.9594954042403
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor38.1172137219022
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor29.9822050303534
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.3257320267864
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor25.5987874307845
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.8280097430715
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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.