4-Tert-Butylphenol

4-Tert-Butylphenol




ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.31261488
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor161.689679001679
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor68.5133642799999
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.39027138671544
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor195.469288659627
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.49757712
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.882571451154
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor72.3329734
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.76956736064
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor244.459526520453
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.307408
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor151.215636491638
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor61.1883216744186
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.52950217961956
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor206.50484705093
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.37464921428572
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor150.239424858284
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor44.2445688035714
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.40613517628032
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor177.947637713523
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.09310191780822
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor164.981385123313
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor22.6464605479452
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.977364300579712
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor110.500587353253
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.02749882352941
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor165.293694785117
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor18.6271952941176
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.927963365817217
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor100.500744981711
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.16807496774194
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor171.605587058403
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor23.0919999677419
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.746983722170386
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor84.3568409577225
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.882784
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor177.168844450337
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor15.122016
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.679462067
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor90.1943770617298
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.008935257803116
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0437675136
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.31354081454423
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor32.4072061344
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.237903316701993
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor52.8489380306121
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.004844690604402
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0037801856
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.088130141085196
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.79773399680003
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0141203142976
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.49481580584157
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.001173795892609
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003127872446512
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.212891520156719
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7.18787154653022
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.041385309104729
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor10.8649482079846
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00061366126413
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.004594925028571
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.511278798742203
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-12.5769493572572
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.094990006249711
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-21.9731963817004
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000692021039645
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000485113249315
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.009147490535248
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.369576873271239
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.001179526264406
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.106928863419009
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000197325246476
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003210230713725
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.176654201486937
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.630802295968618
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.029816578053365
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-4.61281522517785
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.003259040768089
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.009241580593548
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.04568527770325
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor10.6413035739871
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.002107956686083
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor8.11296350157692
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.009502715544622
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0760741536
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.340748466973271
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-44.9733542544
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.022158189338006
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-26.9657712457393
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.005197180114305
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0108326464
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.873239638213332
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor25.0084007056
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.165397634551566
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor40.5399177508511
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor15.2825061965322
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.3837654417134
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor2.2009
PaDEL2DALogp2Square of AlogPALOGP descriptor4.84396080999999
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor7.23293542478947
PaDEL2DAMRMolar refractivityALOGP descriptor50.468
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.00417860272
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor10.5037503569514
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor27.737102
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor15.2683018347644
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptorNA
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.519237063128379
Pybel1DatomsNumber of atomsConstitutional descriptor25
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor182.815372
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4042.24197504199
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1712.834107
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor34.756784667886
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4886.73221649067
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor187.439428
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3597.06428627885
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1808.324335
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor44.239184016
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor6111.48816301133
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor314.218544
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor6502.27236914044
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2631.097832
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor65.768593723641
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor8879.70842318998
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor412.980356
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor8413.4077920639
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2477.695853
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor78.743569871698
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor9965.06771195729
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor517.79644
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor12043.6411140018
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1653.19162
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor71.347593942319
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor8066.54287678748
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor358.40244
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor8429.97843404098
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor949.98696
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor47.3261316566781
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor5125.53799406724
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor222.210324
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor5319.77319881048
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor715.851999
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor23.156495387282
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2615.0620696894
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor106.593408
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2126.02613340405
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor181.464192
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor8.153544804
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1082.33252474076
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor60.466176
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1664.25886821824
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor9.144576
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor4.001516143641
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor9
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor279.753699878372
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.223381445077907
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09418784
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor32.8385203636058
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor810.18015336
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor5.94758291754984
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1321.2234507653
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.121117265110047
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.094504639999999
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.20325352712989
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-19.9433499200007
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.353007857440011
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor37.3703951460393
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.050473223382177
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1344985152
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor9.15433536673892
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor309.078476500799
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.77956829150337
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor467.19277294334
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.034365030791265
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.257315801599998
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-28.6316127295634
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-704.309164006401
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-5.31944034998379
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1230.49899737522
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.05051753589411
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.035413267199997
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.667766809073114
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor26.9791117488005
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.086105417301667
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor7.80580702958764
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.010063587570251
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.163721766399997
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-9.00936427583379
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-32.1709170943995
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-1.52064548072161
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-235.25357648407
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.101030263810753
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.286488998399999
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-1.41624360880076
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor329.880410793601
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.065346657268588
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor251.501868548885
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.114032586535459
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.912889843199995
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor4.08898160367925
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-539.6802510528
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.265898272056072
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-323.589254948871
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.046774621028746
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.097493817599999
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor7.85915674391999
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor225.0756063504
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.48857871096409
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor364.85925975766
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor15.3120775432328
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.32061214189851
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptorNA
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.99375478825993
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTSBCUT descriptor0.178868380718044
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTSBCUT descriptor-0.360427775917647
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTSBCUT descriptor9.57010569114722
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTSBCUT descriptor4.79066808100432
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTSBCUT descriptor15.9949171483166
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTSBCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor228.04484428382
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.246074237215088
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.555916451457904
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.589198787086146
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.655763458342629
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.672404626156749
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.639122290528508
Pybel1DbondsNumber of bondsConstitutional descriptor25
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor15.304898
PaDEL2DC1SP3Singly bound carbon bound to one other carbonPaDEL Carbon Types descriptor3
PaDEL2DC2SP2Doubly bound carbon bound to two other carbonsPaDEL Carbon Types descriptor5
PaDEL2DC3SP2Doubly bound carbon bound to three other carbonsPaDEL Carbon Types descriptor1
PaDEL2DC4SP3Singly bound carbon bound to four other carbonsPaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.48312766312544
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 descriptor7.25661467225846
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.25661467225846
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.99901856563989
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.7949740027959
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.7949740027959
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 descriptor3.79687402434197
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.79687402434197
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.73333011507751
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.73333011507751
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.961430133424313
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.961430133424313
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.4608899943072
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.97136850060577
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.81136850060577
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.49136850060577
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.41136850060577
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.57136850060577
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.06029
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor49.226
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.28112334480447
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.38598689753749
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.682703438154174
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.878152204557546
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor218.304062053891
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor333.61440977531
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor35.8072847158043
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.28103091325133
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.29301845122541
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.780290627316963
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.516919543692155
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.511123487441328
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.481304090639565
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.372278428533401
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.511588744548412
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.484395470345527
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.389969412210851
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.499388836000209
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.567082636052381
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.145571311700951
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.342107268687526
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.502973072922965
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.527207320580323
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.268718878250575
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.264814965112109
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.30778077404378
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.055828035813659
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.163766507336619
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.266469095779956
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.281415660299564
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.121602336855536
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor99
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.980006908944993
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor28.5019116964125
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor45.9135341806193
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.41499046939678
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.74951183328391
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.563451491697
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor20.7712115990719
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.10652739484071
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptorNA
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor150.104465068
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.24
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.25177943115171
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.191016548811707
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.036218987374774
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.45454545454545
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.81818181818182
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.74822056884829
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.567649669226611
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.045209681404422
RDKit1Dfr_Ar_OHNumber of aromatic hydroxyl groupsConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_phenolNumber of phenolsConstitutional descriptor1
RDKit1Dfr_phenol_noOrthoHbondNumber of phenolic OH excluding ortho intramolecular Hbond substituentsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.4
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor11.01
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.40672235455065
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.991690494385314
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.12008799809452
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.07501562528772
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.11818632836564
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.10608474870267
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.4438877409504
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.529431480770334
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.930748095389543
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.761586497222067
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.920717279105688
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.870480882677433
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.883944472865224
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.945816971034362
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.46384053605029
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.37610737723561
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.46976718611076
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.46224227492441
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.679445942778156
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.576755645263458
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.903554433942479
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.880469134220834
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.911955030544187
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.921365257489874
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.479868793526751
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.304789908618164
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.01911736725011
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.883624639134988
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.02519278366933
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.00844749031444
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.661751136950032
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.958926700815712
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.841019568348874
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.601239047858476
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.802137609090507
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.689865039191728
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor6.95626085869311
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.34185486835606
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.49954132505825
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor2.94473858203719
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.535310107370407
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.07961115948299
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor2.02017777249734
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor8.00757218450137
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.45260269505376
PaDEL3DgeomShapePetitjean geometric shape indexPaDEL Petitjean Shape Index descriptor0.798402582246267
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor4
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.77777777777778
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.75
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.422222222222222
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.354166666666667
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorNA
PaDEL3DGRAV.1Gravitational index of heavy atomsGravitational Index descriptor794.616836741503
PaDEL3DGRAV.2Square root of gravitational index of heavy atomsGravitational Index descriptor28.1889488406628
PaDEL3DGRAV.3Cube root of gravitational index of heavy atomsGravitational Index descriptor9.26230876297047
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor1479.97879262512
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor38.4704924926251
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor11.3959839979044
PaDEL3DGRAVH.1Gravitational index - hydrogens includedGravitational Index descriptor942.16113355903
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational indexGravitational Index descriptor30.6946434017245
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational indexGravitational Index descriptor9.80336249171979
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.98
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor15
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor11
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor136.109
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.4
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.18296619546752
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.67248768916895
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.83248768916895
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.15248768916895
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.23248768916895
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.07248768916895
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.006250032984129
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor230.734720096768
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.363636363636364
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.111111111111111
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.057692307692308
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.052777777777778
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.088541666666667
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.673759226884227
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor8.1198003992016
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.57167100767552
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.97033874053415
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.514483663903865
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.490472972518863
PaDEL2DKier1First kappa shape indexKappaShape Indices descriptor9.09090909090909
PaDEL2DKier2Second kappa shape indexKappaShape Indices descriptor3.1640625
PaDEL2DKier3Third kappa (κ) shape indexKappaShape Indices descriptor2.5
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.692767802785342
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.527320832688107
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.511669931512816
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.494525641535188
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.574505087139273
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.37999414458799
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.35301585676652
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor5.16672747472526
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.56116878304162
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.35242756442695
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor5.21022328456812
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.66241519557681
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.76403225243707
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.87969035273083
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.958585251434948
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.46106210842019
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.77032218855477
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.81235469858997
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.29687910101182
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.810750504780937
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.87405087316183
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.372256368168076
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.637570951220744
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.813278685300195
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.83577639248991
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.549397823227021
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor67.6854053292794
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
PaDEL3DLOBMAXThe maximum L/B ratioLength Over Breadth descriptor1.66868408082799
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.66868408082799
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor2.6897
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.9488
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.542199308755505
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.086369667570057
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.067093568855548
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.024615944783751
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.05935316284509
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.028284689561325
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.131366762825734
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.071465618885685
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.162074537615786
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.221798556676577
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.173958520959042
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.205584986432296
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.068678629945709
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.104984831228142
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.389237085807345
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.388091133345396
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.399279873717349
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.415773659803205
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.077448357383039
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.011083865849648
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.006963994140085
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.011404157203139
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.004958006810321
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.002023292565634
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.022083889555676
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.073347340291349
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.134487028899998
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.019464877452025
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.125330653085069
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.08728302586716
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.364739422174499
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.211151601573921
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.034780249838755
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.328362263931523
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.008860560312087
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.15351232785184
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-1.06350770778067
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.73814199945778
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.259412165347525
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-1.38775783595431
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.093139472140114
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.510242442906226
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.581648591324638
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.247504267640185
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.664798252588996
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.77169258596019
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.695230469437923
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.767090489639902
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.02239795918367
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.507966639403598
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.02239795918367
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.115095542589013
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.3387
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor1.5
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor3.46410161513775
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1.89736659610103
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbonsMDE descriptor3
PaDEL2DMDEC.22Molecular distance edge between all secondary carbonsMDE descriptor3.30192724889463
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor5.65685424949238
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbonsMDE descriptor1.63299316185545
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor0.333333333333333
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbonsMDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.58321561676647
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor9.78848445944638
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor20.2875892417099
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor22.2075892417099
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor24.2888412468299
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor23.4900932519499
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor22.4494672493899
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.174305555555555
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.115095542589013
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.174305555555555
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.507966639403598
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.546
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.48
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.47
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.816
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor5.332
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.772
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.45
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.6897
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor46.8068
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor150.221
PaDEL3DMOMI.RRadius of gyrationMoment Of Inertia descriptor4.61977433236734
PaDEL3DMOMI.XMoment of inertia along X axisMoment Of Inertia descriptor859.868758471209
PaDEL3DMOMI.XYX/YMoment Of Inertia descriptor1.1137314367272
PaDEL3DMOMI.XZX/ZMoment Of Inertia descriptor4.30853891097351
PaDEL3DMOMI.YMoment of inertia along Y axisMoment Of Inertia descriptor772.061136208932
PaDEL3DMOMI.YZY/ZMoment Of Inertia descriptor3.86856181741133
PaDEL3DMOMI.ZMoment of inertia along Z axisMoment Of Inertia descriptor199.573167665074
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.642804838323353
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor16
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor16
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor16
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor18
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor16
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor6
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.937098039215686
Pybel2DMRmolar refractivityMolecular property descriptor47.735
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.981820830298616
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.580303749236719
Pybel2DMWMolecular weightPaDEL Weight descriptor150.21756
PaDEL2DMWMolecular weightPaDEL Weight descriptor150.104465068
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.6577533505236
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.00733318523247
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.77912349311153
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.64544689764324
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.44730586254121
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.31121838441963
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.12058871174027
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.98356523442792
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.79517824902928
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DnAtomNumber of atomsAtom Count descriptor25
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor7
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor11
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor25
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor3
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor22
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor22
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor8
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor14
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
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
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor11
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.198963460012333
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.905546963334324
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor5
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor60
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.676322442602577
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.660315315012575
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.795178535190228
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.684880555125405
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.674446621008544
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.663017094356792
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.716336724759515
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.221757602282545
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.231867112035662
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.147529828081658
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.219385222403506
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.223074073174318
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.230627764027316
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.199253410230219
RDKit3DPBFPlane of Best FitGeometrical descriptor0.229048830389529
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor5.74951183328391
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor32.9039457359951
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor23.111176098017
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.70805020110221
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.2188758248682
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.58351893845611
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.89182029811063
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.34380542185368
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.20469261939097
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor3.61091791264422
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor144.886749499383
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor659.426389289847
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor728.207830173452
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor110.716998226747
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-83.997246317241
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-15.9268671892864
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor329.021060280638
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the moleculeCPSA descriptor249.617163458069
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor19.8804175265179
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.602501219487069
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor2.81818181818182
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.37271072493984
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor3.50759294997592E-173
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor5.74141193511901E-173
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.77270068803189E-175
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor6.27609316068309E-174
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor1.13996895929628E-173
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor3.93677197061421E-173
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor2.88936789327595E-174
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.43749570168394E-270
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor2.35296828795004E-270
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor1.13631923029419E-272
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor2.57209347564456E-271
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor4.67186615554341E-271
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor1.61338355589596E-270
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.18413224863971E-271
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor6.35780295726322
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor7.99827516128801
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.565378803882269
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor2.37435417103742
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor4.79767581992553
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor6.42879438769026
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.66997598469923
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor5.24227456693277
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor5.22928646733485
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor5.23526385853274
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor5.11278340625195
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor4.50986134843508
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor5.19513450161929
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor5.14615178675687
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.48982508523199
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor1.92392996398637
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.128415157559948
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.618004801225789
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.789311232950762
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.58148468867845
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.417374033784854
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor16.0417939670482
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor18.930429429833
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor10.6641729054198
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor11.279966158829
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor14.1388514464394
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor16.3444775149627
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor10.8680239010924
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor5.6969245309518
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor7.60564521627709
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor2.0854901415931
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor2.9454124005498
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor3.80911154494044
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor6.0713298091205
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.53049060034939
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor16.0642386023307
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor20.8469305085222
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.73675948969524
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor7.07157549320908
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor10.0805698806765
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor17.003842483416
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor5.23103172590527
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor7.24757211597749
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor9.13894807026521
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.14739196697824
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor3.06250775640686
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor5.15073052733481
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor7.54485546175369
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor2.24029103658294
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor13.4861990468798
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor19.0329042121973
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.824423406315725
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor3.67630748172291
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor8.37833203648862
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor14.0057300810882
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor2.4246996465174
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor12.6908957374746
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor16.0719234674563
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor3.81000927342646
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor6.68544255512092
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor8.10997336908053
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor13.3840328754863
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor5.46174956983422
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor1.57126149799907
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor2.02348449256794
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.282984059490991
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.599959464246494
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor1.08045147314562
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor1.62408106699521
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.45011935073276
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor6.57927013579821
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor9.69633958371077
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.292593434919262
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.87523948682486
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.75765444131418
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor7.17136314018308
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.13648672575846
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor5.70678864677273
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor8.21298994194266
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.03892974217313
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.34084731393873
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor4.62350696894945
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor5.87202384766363
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.05632627031349
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.7229118097797
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor4.12847279074167
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.095973791728512
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.711528157309149
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.15014570193117
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.99822924236438
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.412375200157115
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.33902344137275
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor2.74592211694721
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor0.203704979131536
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor0.358526833089943
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor3.17713836238275
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.88020238553144
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor0.356660965314544
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor0.885983626363936
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.45022442434594
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.007003570384485
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.15852796653426
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.287944994450597
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor0.9943900436656
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.07298260318412
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.62344835272056E-11
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor4.29419772997934E-11
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor2.07379737510715E-13
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor4.6941040476284E-12
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.52621649966232E-12
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.94444597438686E-11
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.16105675547971E-12
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor1.49844970476894E-43
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.45274099413245E-43
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.18450247410337E-45
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor2.6811577277781E-44
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor4.86996688288755E-44
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.68179571610497E-43
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor1.2343429036365E-44
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor1.65077440687601E-97
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor2.70207404821359E-97
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor1.30491291293135E-99
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor2.95371045402982E-98
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor5.36502270781531E-98
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor1.85275843220103E-97
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.35981986458888E-98
PaDEL3DRHSATHSA / total molecular surface areaCPSA descriptor0.833417076559479
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.475043141004073
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor16.680873928451
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.090909090909091
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.454545454545455
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.287064301116252
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor10.9481763613491
PaDEL3DRPSATPSA / total molecular surface areaCPSA descriptor0.166582923440521
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor23.72
Pybel1DsbondsNumber of single bondsConstitutional descriptor19
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptorNA
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptorNA
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptorNA
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptorNA
PaDEL2DSCH.3Simple chain, order 3ChiChain descriptorNA
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptorNA
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptorNA
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptorNA
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptorNA
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor189.580390419162
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.254737904690564
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5754888997324
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.609943024378272
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.678851273670015
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.69607833599295
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.661624211347079
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor5.74951183328391
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor5.10652739484071
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor5.41499046939678
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor26.3346630907689
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor24.2654682738464
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor26.1862020684687
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor29.8289197655434
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor5.74951183328391
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor16.0701209580838
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptorNA
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor57.0038233928212
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor91.8270683612387
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor42.8101294304743
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor64.3475954371872
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.4274509803922
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.1600628473448
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.18216576298375
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor8.34791530556715
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor28.5019116964106
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor45.9135341806193
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.18224949180966
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.13549421592915
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.46590811865458
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.97888576490112
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.56371966841437
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor24.5455207574654
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor14.507593730918
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.33160239410847
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor176.085626965697
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor101.615623839129
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.34355802932426
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.496630392307056
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.69017092178317
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24143468358293
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor330.434135520049
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.0928406198315
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor325.747918815194
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor148.502694638921
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.56007750318362
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.759983326375841
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.85527361402055
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.18852049496693
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor488.992006876402
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor22.7692059308612
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor460.833892040245
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor144.545354637032
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.41659133522543
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.961294665874505
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.455511353427
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.08127646265319
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor564.702223952769
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.4837236476898
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor607.517895567824
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor96.4454114843786
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.82369310417168
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.838870302202746
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.56791559286683
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.71305867619136
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor443.866515021556
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.1409501450491
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor742.74772564413
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor95.3351449613274
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor4.44838545521784
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.979653318593201
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor8.36914930252761
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.54816252483521
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor491.921265862943
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.6519082804462
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor968.128034018421
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor142.902150236275
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor4.23457484033849
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.05197111499662
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor13.5051375719009
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.64258719691414
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor489.573358790632
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor59.2718827880354
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1182.38341358063
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor100.904043481085
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor4.54373165550021
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.42648055404091
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor33.3284243455875
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.67612844829999
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor602.576427944405
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor47.1237033464562
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1297.02333413023
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor7.12673291350727
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor3.11854117728553
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor0.718239648627591
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor7.01405906862882
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.01405906862882
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor218.023219512707
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.954776901806
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2CPSA descriptor366.485207173166
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.10675708265918
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor29.574154886688
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor66.8121922292238
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor70.8121922292238
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor78.8121922292238
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor80.8121922292238
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor76.8121922292238
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor6.49756909432829
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor20.23
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape indexTopological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.65980184268256
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor110
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor5.73979291217923
RDKit2DTPSATopological polar surface areaMolecular property descriptor20.23
Pybel2DTPSATopological polar surface areaMolecular property descriptor20.23
PaDEL2DTPSATopological polar surface areaMolecular property descriptor73.2528513342188
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor7.93602843828191
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.40607161568006
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor7.858354375648
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.50869211981566
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor87.7475133686692
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 descriptor159.140696856828
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.4594316186373
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptorNA
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptorNA
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptorNA
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptorNA
PaDEL2DVCH.3Valence chain, order 3ChiChain descriptorNA
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptorNA
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptorNA
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptorNA
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptorNA
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor30.9316971344153
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.046748068460685
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.244542166112092
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.004249824405517
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.02223110601019
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-3.36928057449496
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.54920427904034
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor33.2852331294686
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor15.5741967832725
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor21.4124212146437
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptorNA
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor68.8588645261007
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor44.5606941705469
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.25989677510007
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.05097219732244
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4.65526486499117
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.17653739121446
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor30.9105697621277
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor9.02239795918367
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor1.4199537037037
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor0.331481481481482
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor7.35300925925926
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor6.45649092970521
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor31.0624783798097
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor19.1512870014275
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor48.6864778439951
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-36.9367860155101
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-7.00364965592176
PaDEL2DWPATHWeiner path numberWiener Numbers descriptor152
PaDEL2DWPOLWeiner polarity numberWiener Numbers descriptor13
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor144.683082255849
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor109.766166829172
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor8.74217620542716
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor21.156620012669
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.92332909206082
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2.50905210478443
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.50905210478443
PaDEL2DXLogPXLogPXLogP descriptor2.718
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor54
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor39.7704781969268
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor28.2425878337002
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor25.0863839493327
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor22.0222480264211
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor22.868282007149
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.3488414734228
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DISCLAIMER

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