1-Methyl-2-pyrrolidinone

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.60763175
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor168.432624830046
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor73.9143269374999
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.23745125897756
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.72048611111111
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor178.565197425691
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.68914325
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor150.175269049444
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor77.4146484375
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.577433674375
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.75
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor223.058806128415
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6610044
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor164.7164967712
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor55.7273761666666
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.24368406763647
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.51388888888889
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor168.683073694072
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.56772102857143
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor165.824392915511
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor33.0169239142857
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.999224496308344
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.77619047619048
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor124.33057394158
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.579968
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor173.210812379427
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor9.04149866666667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.715738816684814
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.81481481481481
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor75.2703341626947
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.012198977068777
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0774097343749999
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.31295516484409
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor35.5262344023438
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.205558827958934
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.0458984375
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor47.1993479584916
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00648190811550535
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00010500000000003
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.682250635707809
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.45088928125002
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0466102492968751
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.0072699652777778
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-5.67710919153503
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.000934852790597738
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00688514062500002
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.180115309475446
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.68984878723959
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.013092050804456
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.100513599537037
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2.78729203865769
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000618275759507849
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0104251700892857
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.198647021284091
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-8.35810344341517
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0631617111843818
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.117426215277778
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-13.2016904174858
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00218065403537907
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0274198269675925
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.127436449347262
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-14.3906196014178
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0200983455019196
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.749409239969136
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-12.0033658904843
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00127592807936651
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0231420156249998
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.450194953802344
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor26.9133985351562
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.121820588412504
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.403754340277778
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor34.6475204909979
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.52166290834901
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.83439483721568
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.7741
PaDEL2DALogp2Square of AlogPALOGP descriptor0.59923081
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor2.60655036478941
PaDEL2DAMRMolar refractivityALOGP descriptor25.3112
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.19177586925
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.87816105931165
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor16.703137
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor5.66257494658534
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.753717268848414
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.472075778948616
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.320607936463147
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.229033641377785
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.147870808309554
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.117851130197758
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.117851130197758
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.246666669791341
Pybel1DatomsNumber of atomsConstitutional descriptor16
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor121.722108
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2694.92199728074
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1182.629231
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor19.799220143641
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor75.5277777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2857.04315881106
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor123.026292
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2402.8043047911
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1238.634375
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor25.23893879
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor44
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3568.94089805464
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor229.830132
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor4941.49490313599
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1671.821285
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor37.310522029094
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor75.4166666666667
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor5060.49221082217
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor264.870236
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor5803.85375204289
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1155.592337
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor34.972857370792
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor97.1666666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor4351.57008795529
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor204.659136
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor4676.69193424454
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor244.120464
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor19.32494805049
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor76
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor2032.29902239276
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor80.621568
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2219.01182429099
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor12.192768
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor5.335354858188
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor12
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor373.004933171163
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.195183633100431
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.23855575
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor21.0072826375054
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor568.4197504375
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.28894124734294
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor32.734375
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor755.189567335866
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.103710529848086
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00168000000000048
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-10.9160101713249
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor23.2142285000003
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.745763988750001
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.116319444444445
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-90.8337470645605
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.0280455837179321
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.206554218750001
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5.40345928426338
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor50.6954636171877
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.392761524133679
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.01540798611111
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor83.6187611597308
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0216396515827747
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.364880953124999
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-6.95264574494319
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-292.533620519531
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.21065989145336
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-4.10991753472222
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-462.059164612001
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.058877658955235
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.740335328124999
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-3.44078413237608
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-388.546729238281
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.54265532855183
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-20.2340494791667
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-324.090879043077
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0153111369523981
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.277704187499998
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5.40233944562813
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor322.960782421875
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.46184706095005
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor4.84505208333333
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor415.770245891975
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor5.57720064921431
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.44789180315745
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.639540318503352
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.363532242155997
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.213205242037982
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.130992034365871
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0870015910568803
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0556659013613023
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0322748612183951
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.47843873939096
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.247027887101225
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.280370771137634
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.24850804598309
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.24912226020036
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9949163889121
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor90.0809439972742
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.364850939312811
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.542369991554603
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.814152852358852
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.814152852358852
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.814152852358852
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.814152852358852
Pybel1DbondsNumber of bondsConstitutional descriptor16
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor12.776863
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.27602088193889
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 descriptor4.47678222952346
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.47678222952346
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.30453045264031
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.54472569509198
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.54472569509198
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.91884717834184
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.91884717834184
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 descriptor1.30992034365871
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.30992034365871
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 descriptor0.783014319511923
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.783014319511923
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.5086853429636
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.7830828133113
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.672180468885217
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.672180468885217
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.672180468885217
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.672180468885217
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.47249
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor30.114
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.35696207787963
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 descriptor7
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 descriptor7
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.45694199828894
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.629264053784345
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.932312153722602
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor233.599732192211
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor266.113318246948
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor37.9101936558889
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.3910802018546
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.38464731855244
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.8276064078755
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.521890416295181
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.585133606495849
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.337003302969302
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.423360753062477
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.528112203424199
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.567277761901973
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.333247119052452
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.52209841677261
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.485726560412529
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.279616985655951
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.350965811957503
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.545749268243444
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.46660540221921
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.404678899899132
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.31297324481184
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.386081831380565
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.012643765159092
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.157985588702622
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.317218730186961
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.350764154431259
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.089680388923916
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor36
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.885164890101907
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor11.7171264347813
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor22.7260514079306
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.80264894043413
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.37496966774215
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor9.78932920573879
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.6409365158057
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.55958977483249
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.9538684562695
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.78676506584246
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.90717972935151
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.3863996517646
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.89990973085048
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor7.04767198267719
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.23333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4619
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.85714
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.21429
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.64286
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.0381
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.42857
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.11458
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.11458
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.18132
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.54792
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.86667
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.54792
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.86667
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor4.19643
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.10948
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.19548
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor2.73518
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.17426
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor2.13026
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor6.93161
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.30452
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.59949
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01564
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02793
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.39074
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.16775
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.30432
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.53297
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.25773
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.27835
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor99.068413908
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.3125
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.251860934706895
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.142390238748872
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.040599395248518
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.71428571428571
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.42857142857143
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.57142857142857
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.748139065293105
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.422962379014498
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.039940080808009
RDKit1Dfr_amideNumber of amidesConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_Ndealkylation2Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N)Constitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor7.02
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.46984641165488
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.620690166752688
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.93938320875227
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.921510582743807
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.53724563513905
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.477326968973747
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.3252216889361
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.08064719723423
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.703773730007713
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.033927900587
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.916299237225869
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.949744266702022
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.489207106868205
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.939651605603136
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.02835775752632
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.13464273668286
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.098090039424
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.17247034668339
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.24770692814567
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.10539834072054
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.21279144864799
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.03841680291007
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.82382406103058
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.722921491204203
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.36038486760757
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.860814790800591
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.18509679130204
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.04293348541662
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00277219204182712
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.35802155744077
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.26541263089368
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.640840580681645
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.11111111111111
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.444444444444445
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor10.5
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.291666666666667
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor563.831058567986
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor23.7451270488912
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.26132419096469
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor893.231370979727
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor29.8869766115565
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor9.63062906475939
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor654.076625267301
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor25.5749218037378
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.68046272170669
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.53
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor11
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor7
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor90.061
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.543402777777778
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.159722222222222
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.4913146570364
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.2169171866887
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.32781953111478
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.32781953111478
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.32781953111478
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.32781953111478
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.004973381268463
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor49.5403982086113
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.214285714285714
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.123456790123457
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0888888888888889
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.42663139329806
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor4.62455950540958
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.52347577184005
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.734423082283964
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.383949944633293
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.405805999553777
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor5.14285714285714
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor1.85185185185185
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.96
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.460889548633172
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.428255330935102
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.379272937776445
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.409855569606293
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.409527989094414
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.66039270176498
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.81661496516629
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.63895590920182
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.39581966697451
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.6762191743075
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.77325252716974
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.12551637276367
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.44705871895217
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.39625657211474
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.43593018191607
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.18691533705939
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.47937279358284
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.36856507314213
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.2732991330286
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.40704521664954
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.451397025557743
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.082319832486802
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.288753131500457
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.409917317102447
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.430203421172505
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.218156486345243
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor43.1145441021339
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.08930092592593
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.20880213095853
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.20770878200967
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.1765
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.97175
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.531348495776393
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00135641855443365
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.519629804562919
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0408399399952813
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.226748954348907
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.00355343410236013
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.120279398701178
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.0766337034103028
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0889441189869737
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.137183137930558
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0475662229805056
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0636900440348467
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0491293202510386
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.0590536132217104
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0506825905173897
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.13467518230695
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.151297642602807
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.23526567293222
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.307268297895725
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0573959162025987
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.279700694787048
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.178757122263998
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.35421678150659
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.097060777671258
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.405070220458502
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0977741783288182
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.366298358820236
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.254312112553767
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.104593038594377
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.298954851245087
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.342886768609348
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.757564064638966
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.592631265813801
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.197348183505701
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.734067778255493
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.5
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.345748914949774
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 descriptor1.375
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 descriptor1.375
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor10.5
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 descriptor3.5
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 descriptor3.5
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.291666666666667
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.5
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10.5
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.456944444444444
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.456944444444444
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.221873563504473
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.84259259259259
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.05092592592593
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor1.76388888888889
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.291666666666667
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.82
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor1.14471424255333
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor0.5
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor2.3811015779523
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor1.88988157484231
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.45238095238095
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.74100437874252
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor14.2628376277883
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor22.9700679836159
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor24.089663174436
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor24.089663174436
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor24.089663174436
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.089663174436
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.291666666666667
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.221873563504473
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor10.5
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.291666666666667
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.291666666666667
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.76388888888889
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.361458333333333
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.456944444444444
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.345748914949774
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.84259259259259
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.760416666666667
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor1.76388888888889
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.291666666666667
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.834
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.816
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.564
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.05
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.896
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.79
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor0.2386
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor26.871
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor99.133
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.44758542725669
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor287.367088363607
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.74925930201196
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.06196093874507
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor164.279296976202
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.1787623117816
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor139.365922488571
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.608276085329341
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor9
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor10
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor9
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor4
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.956617647058824
Pybel2DMRmolar refractivityMolecular property descriptor31.046
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.999317188638019
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.556936736718909
Pybel2DMWMolecular weightPaDEL Weight descriptor99.13106
PaDEL2DMWMolecular weightPaDEL Weight descriptor99.068413908
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.81754832785847
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.49650756146648
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.26267987704132
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.05624580534831
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.84354441703136
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.63987583382654
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.4318919168078
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.22817689595132
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.0217190130337
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor16
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor7
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor16
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor15
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor15
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor6
PaDEL2DnCNumber of carbon atomsAtom Count descriptor5
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor9
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor7
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.465277462736891
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.545716656024809
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor3
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor1
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumSaturatedHeterocyclesThe number of saturated heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor40
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.589299963088862
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.603870666369185
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.519115936324663
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.618836887290068
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.58618195851763
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.606570379737529
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.587650769036661
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.320536005492793
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.299351667534544
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.454810429430785
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.306578580511539
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.324032369936398
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.299334816421689
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.352034557026282
RDKit3DPBFPlane of Best FitGeometrical descriptor0.091402742763445
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.89990973085048
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor5.90717972935151
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor6.42082162292601
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor20.0132500115158
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.19722457733622
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.484906649788
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.63905732961526
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor2.484906649788
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor1.94591014905531
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor1.09861228866811
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor109.72749253819
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor128.697659133749
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor235.832382451413
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor118.55176214941
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-67.0235490716296
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-19.110267555044
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor352.151494341621
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor199.089769175318
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor18.7999261008449
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.425686210572639
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.23404255319149
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.62264583426769
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.52411780053132
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.50514947067808
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.322164882646367
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.49009923810298
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor2.36140520131121
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.73051470823122
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.01388066240313
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor5.00330189092057
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor5.23388079963124
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor5.00714050523266
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor4.09384869687448
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor4.89345957329727
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor4.70978966018609
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor4.27244069547104
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.48106043697141
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.8653570062055
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.305537043128375
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.947173196271646
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.32240346747756
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.27740036081521
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.70870354674412
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor5.98954869012765
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor7.25654121597201
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor3.70869251201631
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor3.42470841573139
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor7.26077854331171
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor5.91877835416814
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor3.38710212866108
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor6.43783693359385
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor8.83093452647185
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor1.55193343790866
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.78861340703119
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor8.21036760324851
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor6.46341895511735
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.51230785185162
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor2.97599557313766
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor3.05084555836616
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.18624726356974
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.10085627934401
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor6.81250081855811
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor2.49526171006544
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.36537889487426
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor5.22921979065175
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor7.05094609687507
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.344293688863777
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor1.43214582877186
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor5.27317345179858
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor5.23294877708223
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.990570254053915
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor4.13406662922201
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor5.66285185924602
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.248982213028784
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor1.04327583226495
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor4.33622525386529
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor4.13321511284302
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.715774298385559
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.22820210332827
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor3.64723787976912
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.017613628052883
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.398689530537622
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.937423936443674
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor2.50083851283689
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.183547443748361
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.118747316438828
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.194371829795679
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.000938680088276
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.021247312079251
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.049958020814188
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.13327689774985
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.009781770245986
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.12464625377876e-18
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.84087991859962e-18
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor8.89016338588053e-21
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor2.01231578526727e-19
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor4.73148384652726e-19
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.262254746168e-18
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor9.26423568328742e-20
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor2.05534335342093e-57
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor3.36429369895371e-57
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.62471872062894e-59
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.67760072141469e-58
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor8.64700686380567e-58
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor2.30682927555527e-57
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.69308217336716e-58
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor7.24483885045399e-118
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.18587318532203e-117
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor5.72693865902309e-120
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.29631015365958e-118
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor3.04796622728621e-118
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor8.13129656857131e-118
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor5.96791163199359e-119
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor4.92548477991685e-200
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor8.06229157857549e-200
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor3.89352334576331e-202
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor8.8131096684115e-201
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.07219395380451e-200
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor5.52815298120515e-200
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.05735151851323e-201
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor6.45870037818708e-304
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.05719392088912e-303
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.10550774784573e-306
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor1.15564735841767e-304
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor2.71723098763491e-304
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor7.24896844590158e-304
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor5.32033270997168e-305
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.772191404785662
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.495842409689626
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor26.7734707475253
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.142857142857143
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.358125893803069
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor14.202108856527
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.227808595214338
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor15.548
Pybel1DsbondsNumber of single bondsConstitutional descriptor15
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.471404520791032
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.166666666666667
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.117851130197758
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.235702260395516
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.117851130197758
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor10.5
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor0.291666666666667
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor12.2638888888889
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.24930555555556
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.456944444444444
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor123.85607005988
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.3728286642591
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.554229296672175
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.831954882778696
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.831954882778696
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.831954882778696
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.831954882778696
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor24.3995178487917
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor12.841643245852
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.388757793331012
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.398383771335945
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.391765757580886
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.60047608252097
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.886666666666667
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.718319106301442
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.392857142857148
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.79453718407182
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.90717972935151
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor4.89990973085048
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor12.841643245852
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor13.5924283885898
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor9.73241736526946
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor5.27602088193889
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.30453045264031
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.88547142816832
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.29033641377785
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.33083727478599
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.471404520791032
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.117851130197758
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.2161513652037
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.3509477019689
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor19.1864983128056
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor30.882346747192
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor18.8391883623531
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.6260424899948
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor19.1802775140253
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor23.4342044135251
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor45.452102815351
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.4938355032973
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.6355075386374
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor19.466330996792
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor29.7637275071984
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor19.2191883623531
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.1129574140651
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor19.4608897589233
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.1380711874577
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.04044011451988
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor0.471404520791032
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor15.9314219501401
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor32.1557369948655
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13.577134857291
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.970921683618
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor13.5583686678092
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor20.9743471179915
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor13.4969377627584
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.3155256188121
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.5549300040302
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor15.3058823529412
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.017545807495709
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.34774348764645
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor6.49315754505015
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.78483364332818
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.66221536266249
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.78090442811314
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.25196107245691
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.74559833747901
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.73042248772359
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.78012710841762
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor11.7171022067626
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor22.7260514076755
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.80245457926735
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.37466573665242
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor9.78913203519325
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.6409353323355
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.55929194075416
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.9538616918467
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.78656732844125
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.76774088128096
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.8163512950353
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.68612354788735
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.58751059306557
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.97698083488669
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.59733911847538
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.99561751260936
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.10389154161733
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.75239172772792
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.77099441037187
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.4601258943889
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.74645934092288
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.84678882391711
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87997872571479
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.72016328017151
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.59396166615119
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.9528751868368
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.60859979209322
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.39160332058084
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.50342274867598
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.06658823815889
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.08534874704208
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.34686122984331
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.06599956079307
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.82672440700605
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.98887912563372
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.35590137999761
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.41283611480138
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.84817872613665
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.36288427062663
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.11321314335693
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.24450987577862
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.784629950431864
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.530363367630653
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.24362398105515
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.575700858446601
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186917
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508983
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.612244897959184
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186913
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.612244897959184
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.45152942435977
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4050853954881
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.70989278939416
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.68427449860752
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.57703116632669
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.67371109560884
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.41168796789517
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.34409526601225
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.60761388439099
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.61972876597981
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.35520751199412
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.64717163830222
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.76117106316521
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.660008850602681
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.17868075985647
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05379872093404
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.831560146954475
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.10380224063062
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.131441966473283
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.0508146239035256
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.634026581390587
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.544035310380513
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.23923610135026
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.557783938058781
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0836252173373844
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.253674446012038
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.401681853077833
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.343146465436322
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.133572746947438
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.418095750719453
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186909
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.612244897959183
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186911
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.612244897959183
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186912
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.612244897959184
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.30276158070405
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.70805020110221
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.93182563272433
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.33271879326537
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.59511985013459
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.80128303447162
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.50279004591562
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.84259259259259
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor15.9890750182083
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2.76851851851852
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor1.76388888888889
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor17.1666666666667
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor8.91098778750255
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor0.291666666666667
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.63867347232824
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor185.808463359634
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor108.193681594669
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.07246326851035
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.48687411838618
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.50254667466458
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24383325015772
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor300.11004033265
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.5691416649544
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor350.171009444455
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor131.810494127651
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.81348440112688
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.674435936536384
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.67966628510717
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.14784721578031
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor388.494910806063
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor22.7990760976041
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor493.184340614584
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor110.958228811614
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.12998970582302
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.763803506808365
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.63835903540839
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.99705275791723
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor398.305619924153
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.1837415616284
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor660.548227682269
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor36.4609085845631
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.85520734669836
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.712765640965395
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.9231208283313
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.842417327584
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor302.292021760447
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.3195326729632
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor889.556317694842
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor4.88783055856543
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.13883430871823
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.492600711369657
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor4.81055382196931
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.81055382196931
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor149.530025573329
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.51449663736669
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor363.473008866996
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.66426856283877
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor23.8610345125824
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor35.4706749870192
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor53.2451124978365
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor53.2451124978365
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor53.2451124978365
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor53.2451124978365
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.1572059236047
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor20.31
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.87148813553436
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor47
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor4.07753744390572
RDKit2DTPSATopological polar surface areaMolecular property descriptor20.31
PaDEL2DTPSATopological polar surface areaMolecular property descriptor107.230247624036
Pybel2DTPSATopological polar surface areaMolecular property descriptor20.31
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.56550928499279
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.69684451965431
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.57202102148438
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.61697199213751
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor73.7981896483653
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 descriptor99.8304513372612
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.8073549220576
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.222663605445209
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.0456435464587638
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0790569415042095
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.111331802722605
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0322748612183951
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.6031796114163
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.22044604925031e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.44089209850063e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0236915641523929
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0850929410778418
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.025315906381869
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.15224789784236
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.187302444120855
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.171876078131988
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0255714591177837
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.1720657846433e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor6.34413156928661e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00338450916462756
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0121561344396917
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00361655805455271
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0217496996917657
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.026757492017265
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0245537254474269
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00365306558825481
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-25.230557372382
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-24.7453543459901
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.61984536599855
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.72480783677981
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.57342565904106
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.31757162583382
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.17252143427078
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.23268707646913
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.56639489935305
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor12.2738802267366
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor5.95748994362826
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.57075773699876
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor4.47678222952346
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.54472569509198
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.91884717834184
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.30992034365871
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.783014319511923
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.222663605445209
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.0322748612183951
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.443993335541087
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.425282501085342
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.129099444873581
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2000014.94438308
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor2000014.36565652
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor46.634839735213
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor30.3090988549988
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor45.8648754785262
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor25.6463227875068
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor30.3348842990508
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.9921056409736
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor45.7738965271129
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor285716.420626155
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor285716.337950931
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.66211996217328
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.32987126499983
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.55212506836089
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.66376039821526
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.33355489986441
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.57030080585337
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.53912807530185
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor10.1560656474815
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.1560654449287
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.68964352691687
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.38801357177657
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.6779897088011
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.27108014016012
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.38860884309568
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.25299200044795
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.67659978867189
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor11.8509984723977
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor12.2638888888889
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor0.291666666666667
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.81134259259259
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor0.957175925925926
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor1.84259259259259
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor11.7820056461518
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.65528647050051
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor55.8027005064777
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-31.5482028096025
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-8.99526517057413
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor40
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor5
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor165.758855164784
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor93.7122026848701
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor8.84918643745844
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor13.4539269220597
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.92198956029424
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor5.59026452561002
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.46882856105861
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor3.12143596455142
PaDEL2DXLogPXLogPXLogP descriptor-0.17
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor32
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor23.6841787906293
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor15.4522546801983
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor14.8584585933443
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor14.8584585933443
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor14.8584585933444
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor14.8584585933444
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.