3-Nitropropionic acid

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.21710523076923
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor173.693579570096
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor127.533902769231
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.10558311724962
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor15.3290598290598
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor194.98820834475
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.76691433333333
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor159.788363649813
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor112.820468916667
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.40390210216667
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor5.78472222222222
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor231.114929231109
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.57727663157895
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor163.773892970337
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor89.9007374736842
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.12740255682621
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor8.10526315789473
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor180.39384201948
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.64918347826088
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor175.565680095811
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor50.0287214347826
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.808404392321565
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor5.11594202898551
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor126.631662682655
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.3155616
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor180.464728211373
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor65.0452744
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.714932933846533
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor7.12222222222222
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor126.492534684744
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.7318057142857
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor187.040225380685
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor148.574741142857
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.599359158528286
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor26.5714285714286
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor144.956681659988
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.471168
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor185.18427669615
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor16.126992
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.534767986
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor7
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor82.0136306254668
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0275057683819877
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.213412544378698
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.11601396215361
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor43.6339395976331
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.158410227538225
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.48224852071006
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor35.7346486024142
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0161994036391353
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0124650710059171
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.059769225177897
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.11136568096646
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00202545486056464
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.488124589086128
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-3.57024535137331
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00907275145827881
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.05832303456867
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.347182175504443
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor4.45679134973529
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0646981393619334
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.1324613308419
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-9.09736072438154
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00681084845975705
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0998081430409056
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.20397808253089
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-12.7347156344224
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0112736923864088
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-2.65486093245291
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-2.34626651702647
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00866136433822845
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.118527046942801
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.0583568632821033
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-15.4034576284024
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.00746828054671876
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.4218496603112
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.92711208534831
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0268928350370774
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.280365565511412
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.285299809158083
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor40.0701332814878
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0380333951492917
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor9.49882596036442
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor13.6775395620736
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0292283970661485
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.266983005917159
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.222092081661775
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-55.7519319053254
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0524702889233136
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-7.94806048652202
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-14.7271918493226
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.53481696184511
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.50899304816294
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor0.2425
PaDEL2DALogp2Square of AlogPALOGP descriptor0.05880625
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor3.67114464246686
PaDEL2DAMRMolar refractivityALOGP descriptor20.1839
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor9.15552751076923
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.88807556175741
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor12.921965
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor4.67170243154732
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.821114262594044
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.517985379669461
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.420630496178041
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.264273441009184
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.166666666666667
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.166666666666667
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.601707496454112
Pybel1DatomsNumber of atomsConstitutional descriptor13
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor119.822368
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2258.01653441125
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1657.940736
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor14.372580524245
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor199.277777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2534.84670848175
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor105.202972
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1917.46036379775
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1353.845627
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor16.846825226
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor69.4166666666667
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2773.37915077331
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor162.968256
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3111.7039664364
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1708.114012
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor21.420648579698
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor154
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor3427.48299837012
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor198.93122
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor4038.01064220365
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1150.660593
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor18.593301023396
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor117.666666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2912.52824170107
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor139.733424
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2706.9709231706
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor975.679116
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor10.723994007698
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor106.833333333333
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1897.38802027117
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor75.12264
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1309.2815776648
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1040.023188
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor4.195514109698
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor186
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1014.69677161991
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor18.942336
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor370.3685533923
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor32.253984
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.069535972
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor14
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor164.027261250934
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.35757498896584
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.77436307692308
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14.5081815079969
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor567.241214769231
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.05933295799692
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor84.2692307692307
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor464.550431831385
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.194392843669623
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.149580852071005
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.717230702134764
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-13.3363881715975
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0243054583267757
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-5.85749506903353
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-42.8429442164797
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.172382277707297
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.10813765680473
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-6.59646133458442
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor84.6790356449705
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.22926464787673
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor40.5167652859961
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-172.849853763249
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.156649514574412
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.29558728994083
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-4.69149589821048
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-292.898459591716
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.259294924887402
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-61.0618014464169
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-53.9641298916088
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.129920465073427
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.77790570414201
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.87535294923155
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-231.051864426035
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.112024208200781
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-66.327744904668
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-28.9066812802246
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.188249845259542
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.96255895857988
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.99709866410658
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor280.490932970414
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.266233766045042
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor66.491781722551
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor95.7427769345154
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.058456794132297
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.533966011834319
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.44418416332355
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-111.503863810651
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.104940577846627
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-15.896120973044
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-29.4543836986453
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor4.25475858317504
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.12356403417394
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.485628814998416
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.295708495452857
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.15017700988107
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.106995946817
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.055848627200404
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0154344109419587
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.18184586709362
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.301840174521873
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.331503249899099
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor6.13734107872937
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.16532851275727
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9979196821557
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 descriptor95.8510503154495
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.479662467983325
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.81028828830311
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.891103529853016
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.891103529853016
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.816340547437406
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.557696238549922
Pybel1DbondsNumber of bondsConstitutional descriptor12
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor7.680035
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 descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.56891410075235
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 descriptor4.0333856247646
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.0333856247646
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.62589765768623
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.96266047126213
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.96266047126213
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 descriptor1.20007982997049
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.20007982997049
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 descriptor0.508243056201
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.508243056201
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 descriptor0.186930639376292
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.186930639376292
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.87419445973848
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.615384615384615
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.307692307692307
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.307692307692307
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.592341516780084
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.57709219928504
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.16931
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor29.2308
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.50465251578038
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 descriptor18.6983333333333
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 descriptor18.6983333333333
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.52300729205534
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.17860845930002
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.950158194934717
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor109.036491594002
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor478.464187549197
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor80.0092769982669
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.55136068629865
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.43659920481608
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.01057145358192
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.564382000788132
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.518281473722996
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.736365075094499
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.37884091331013
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.576896796243443
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.488727692967795
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.485208989491655
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.503114866690928
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.542682565601939
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.228644754761524
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.331022258801565
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.515996776160718
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.516523468024433
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.289809604416514
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.437155648301317
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.462043252730407
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.213598629444001
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.240295022823022
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.458467113894486
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.431348043823856
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.235552859673751
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor56
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.987146056398804
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor19.1114845087255
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor19.1114845087255
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.1283885371181
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.9787043221001
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor15.111768763493
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor28.0845125204172
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.5843041445956
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.8186864822224
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.1062089755233
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor23.8581943656081
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.9088554528374
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.10652739484071
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.23332
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.40417
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor9.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.15625
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5625
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.59375
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.09584
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-0.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.03125
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.38974
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.38974
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.09259
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.35767
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.81282
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.13334
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42308
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.81282
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.04074
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor3.24581
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.28812
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.28812
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.6338
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.1063
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.51959
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor8.87961
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.62588
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.40573
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.03601
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03601
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.70422
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.26329
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.18995
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.35662
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.41237
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.27835
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor119.02185764
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.401761590356642
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.346383583806076
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.080447172780847
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.75
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.25
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.375
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.598238409643357
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.515778434963793
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.06372445295875
RDKit1Dfr_Al_COONumber of aliphatic carboxylic acidsConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_COONumber of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_COO2Number of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1Dfr_nitroNumber of nitro groupsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.666666666666667
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor7.05
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.45238112734083
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.629971619265628
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.56401637700874
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.663494232613394
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.46973175190984
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.732770424463715
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.16159911861757
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.453112275207811
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.499617375796857
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.58835250112355
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.697564925806235
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.64982946416213
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.436987036280798
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.31837346015765
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.03248567623648
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.35825412264921
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.918980352068451
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.28370387150817
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.873782370172909
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.28857182545195
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.00514779486437
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.36921881580508
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.60304843911506
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.503612488828393
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.38117684117635
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.551077034264653
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.72845478979664
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.829344627687699
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.498687330535637
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.111965157907345
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0517217930448289
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.255332042575437
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0781119664932148
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0305144421986047
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.185369204228521
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor2.09301456934849
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.43914145783149
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.000158986616808505
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor2.37708482897978
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0532626823011124
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.56321314468279
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.07778085339904
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.29295693056929
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.25079420603643
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.935821381397765
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor2.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.666666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.25
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.32
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor9.59930555555556
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-1.13731481481481
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor724.845392952011
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor26.9229529017902
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.98287026926387
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1183.1130625505
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor34.3964106056213
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor10.5765026639232
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor781.427516615627
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor27.9540250521392
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor9.21077626903006
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.13
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor8
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor8
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor114.036
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.860555555555556
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.692847222222222
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.666666666666667
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.82624525840261
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.08505510275648
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.39274741044878
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.39274741044878
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.10809820136101
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.12334751885606
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.01122181061116
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor40.3392039541307
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.357142857142857
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0833333333333334
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.05
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.08
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.570476190476191
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor6.87
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.94973193154635
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor4.87
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.66330340979068
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.643480057989774
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor8
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.9375
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor7.2
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.763843259434037
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.675827043644059
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.661273397641607
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.643245431176662
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.713920474314049
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.82849565235919
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.6695883712025
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.33504642835493
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.13750746432488
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.86947891139351
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.56328469942948
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.54315937970609
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.674266955837482
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.7013682457486
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.471409169980516
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.546251040478611
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.683247739030745
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.68440117847274
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.51386480521103
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.433820083993762
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.442754403493277
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.338620418008794
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.318752937612336
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.445423121091969
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.427536872511981
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.321136643585538
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor45.0778668313623
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor-0.266967314814815
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor2.01900283790551
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor2.01900283790551
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.261
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.09446153846154
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.588945686379864
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0584083332224274
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0535559833521781
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0254702117483506
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0127861369309371
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0753017394391197
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0999099051202676
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.329849045926678
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.273287752313081
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.311091247312421
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.102140475758853
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.408421478634146
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.328969388327048
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.25458094818839
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.2476152771001
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.467677021196079
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.182773772952865
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.291853446006815
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0711677052776684
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.409558646813821
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.0656580268391938
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.314892651531975
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.555389315505633
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.0522904419309326
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.353015514309368
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0471451917138156
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.682147505789679
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0539283905318188
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.977716188968142
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.31372579961329
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.255641791978597
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.918324901464119
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.240094315501908
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.46535973281752
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.382752877025621
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-1.0626279062718
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.25101833490819
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.199004751905788
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.27771941794478
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.331230437192904
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-1.22612708555201
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.412126393438991
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.59930555555556
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.481049059383769
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 descriptor2.80398148148148
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.80398148148148
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor9.59930555555556
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 descriptor2.59930555555556
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 descriptor2.59930555555556
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.59930555555556
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9.59930555555556
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.860555555555556
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor8.26073572530864
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor8.12878387345679
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.771180555555556
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.724305555555556
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.860555555555556
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.309521055644039
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor7.85791666666667
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor9.44597222222222
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7799
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor1.4142135623731
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor1.62865056995694
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor4.20833333333333
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.86639405803777
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor18.7472889284132
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor33.2592776216916
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor33.5693776315378
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor33.5693776315378
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor30.1535871224844
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor22.9033029127856
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.395833333333333
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.309521055644039
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor9.44597222222222
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-1.13731481481481
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.13731481481482
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.85791666666667
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.860555555555556
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor8.26073572530864
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor8.12878387345679
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.724305555555556
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.724305555555556
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.860555555555556
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.481049059383769
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor7.85791666666667
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor9.44597222222222
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.490740740740741
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-1.13731481481481
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.591
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.262
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.146
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.415
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.323
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.953
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.2622
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor24.1142
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor119.076
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.04596845414097
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor564.055327022145
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.02873071322927
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor5.85285376385168
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor548.302213366924
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor5.6893934326886
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor96.3727012121601
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.582771303546753
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor8
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor5
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor4
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor4
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.06938159879336
Pybel2DMRmolar refractivityMolecular property descriptor26.4118
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.0927222813603
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.613209961013951
Pybel2DMWMolecular weightPaDEL Weight descriptor119.0761
PaDEL2DMWMolecular weightPaDEL Weight descriptor119.02185764
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor8.91233856711755
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.43398720448515
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.04305126783455
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.77912349311153
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.4249500174814
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.15060276844628
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor6.81454289725996
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.52994337060159
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor8.20439841814938
PaDEL2DnAcidNumber of acidic groups. The list of acidic groups is defined by these SMARTS $([O;H1]-[C,S,P]=O), $([*;-;!$(*~[*;+])]), $([NH](S(=O)=O)C(F)(F)F), and $(n1nnnc1) originally presented in JOELibAcidic Group Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor13
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor8
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 descriptor12
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor10
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor10
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor5
PaDEL2DnCNumber of carbon atomsAtom Count descriptor3
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor5
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor5
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor2
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 descriptor8
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor4
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor5
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.15982072248707
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.97528789192143
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor5
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor5
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor46
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 descriptor0.77553560652712
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.762320038659849
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.842562172956025
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.783884695762706
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.774182265094405
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.762163620784441
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.809280316209366
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.136585771550866
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.145702191670794
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.09162336348054
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.136477071543087
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.136700133102149
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.146388998986648
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.117370015707434
RDKit3DPBFPlane of Best FitGeometrical descriptor0.381563294184938
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.42082162292601
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor6.54475640591258
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor5.96930528795185
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor14.9088554528374
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor4.92331104881767
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.4
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.30258509299405
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.56494935746154
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.07944154167984
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor1.94591014905531
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor2.30258509299405
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor86.9100295590039
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor530.358630573
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor543.797000830321
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor222.961031376371
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-192.228532918464
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-44.6448467077418
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor331.997522970373
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor286.235654630733
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor35.3644302905251
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.409508362681125
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.41666666666667
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.25627694074087
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.73156320855013
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor3.34773591082969
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.259153351468884
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.825406483061395
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor3.4439025303908
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor2.56847345448883
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.625840334560503
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor3.22276491793749
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.32628200801575
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor3.22493995794059
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.62876729348808
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor3.65618539195228
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor3.02294799913017
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.75464630783878
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.43529607296929
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.24608790564832
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.242793637130034
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.836166621659515
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.09362965500762
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.41833303902755
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.597176082541503
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor8.18622441312962
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor9.83096292347184
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor3.28370711635321
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor2.63497930761312
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor14.4353094563284
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor7.25176526174699
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor2.76733401585569
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor4.79170699163412
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor5.7537042128407
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor1.30243618259702
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.00015011979331
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor10.1870997242759
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor4.09434295143444
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.0855637810196
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor3.57256256467184
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor4.94808947400246
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.189178316908427
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.591696153654402
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor5.14140376371182
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor3.39201912785677
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.433624956610956
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor1.44706663302087
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor1.68106812130823
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.152981492507541
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.23166589137273
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor2.83731965156792
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor1.15366500566689
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.236150661078312
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor3.32985875677254
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor3.37291567825829
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor2.50725180181205
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor1.24663943297362
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor9.38400710188622
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor2.77819422763596
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor1.55115539043268
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor3.47369545861956
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.87617227176307
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor3.48048482771577
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.455101945311267
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor39.4298484007356
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.96491791362258
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor1.00445910103358
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor1.32144220368851
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.13276478830977
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.26077775894226
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.179706254893862
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor12.3253118868854
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.770322899813368
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.374263143230379
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor0.009403100592605
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor0.010937918092024
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.000836883108816
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.001436871174884
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.021632271581726
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor0.007488142738071
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.001450240421633
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.017819343290112
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.020720174435972
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.001585930884865
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.002720330545944
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.041040836848494
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.014186955947628
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.002747290037263
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.44457034389456e-22
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor2.84252472842853e-22
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor2.17568040835591e-23
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor3.73192169315e-23
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor5.6302418677863e-22
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.94625644812366e-22
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor3.76890643040551e-23
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor6.67327302828017e-64
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor7.75962272872099e-64
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor5.93924794330456e-65
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.01875294530799e-64
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.53696297972486e-63
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor5.31295844843161e-64
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.02884916733742e-64
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor3.51368148125478e-127
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor4.08567768288319e-127
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.12719491957427e-128
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor5.36404451418793e-128
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor8.09257816418937e-127
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.79743442712719e-127
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor5.41720419793699e-128
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor3.56830361246497e-212
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor4.14919181291107e-212
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor3.17580890240911e-213
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.44743156700827e-213
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.21838178886943e-212
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.8409220998561e-212
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor5.50141764758253e-213
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor6.98934906545778e-319
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor8.12718224783017e-319
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor6.22078054678714e-320
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor1.06698416875876e-319
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.60976468727995e-318
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor5.56461196254538e-319
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor1.07755717357976e-319
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.656666003814625
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.384463853275653
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor17.2229249277557
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.428571428571429
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.714285714285714
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.302552753519085
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor11.3227025512593
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.343333996185375
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor14.228
Pybel1DsbondsNumber of single bondsConstitutional descriptor10
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.816496580927726
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor19.0452777777778
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-1.13731481481481
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor26.9031944444444
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.860555555555556
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor8.26073572530864
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor8.12878387345679
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.49548611111111
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.724305555555556
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.860555555555556
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor102.263122754491
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.493521148162365
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.833699597275496
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.916849798637748
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.916849798637748
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.839926721714671
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.573809514703489
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor22.5439001375228
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor10.1143182687656
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor6.42082162292601
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.13424219398784
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.917786328970864
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.13956249487697
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.84735887553847
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.28888888888889
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.91530254047552
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.14285714285715
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor14.8243756277302
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.96930528795185
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor6.42082162292601
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor6.54475640591258
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor10.1143182687656
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor7.57602694610778
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor6.56891410075235
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.62589765768623
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor3.36504396942433
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.32136720504592
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.666666666666667
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.666666666666667
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor29.1225325890582
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor29.0396197034111
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor29.0839726989761
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor61.0163839163701
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor24.6934179077429
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor45.5526755031831
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor29.0695584603658
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor38.2229689875113
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor38.2229689875113
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor29.9732142345491
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor29.7279594501393
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor29.9386445701338
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor57.4139479045352
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor24.663961278756
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor44.1161985978265
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor29.9267013175087
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor0.577350269189626
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor0.333333333333333
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor0.666666666666667
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor29.841472548149
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor29.841472548149
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor24.6110458919322
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.3145460918082
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor24.5859028105641
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor43.14459380204
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.2509630157568
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor34.2570924580531
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor24.5779685397432
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor13.9019607843137
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.183438244571532
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.77787112343892
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor4.77787112343892
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.74665177931863
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.71599493126741
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor3.74233057126673
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.1767434880669
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.08299515984451
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.51452482472831
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.74083766468858
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor19.1114844937557
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor19.1114844937557
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.128387391523
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.978703016191
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor15.1117675969265
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor28.0845125204158
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.5842783652232
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.8186864813538
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.1062078016115
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.66420649080546
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.69691850451989
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.5990078394896
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.40069612469225
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.40907202941712
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.42763922659921
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.29211689533872
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.28279365622614
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.26460745292962
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.82442247586066
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor5.25035716665229
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.92288984337576
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.58323172495036
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.62374807653664
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.40163021365542
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.10850242849975
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.5
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.18548912793584
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.00829072451931
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.11814925478043
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.74337041816604
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.51894279602011
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.22628348116455
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.49909284806644
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.84803906537794
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.92526023475692
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.43729443428112
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.23123214503461
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.03598272694152
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.29951300085394
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3306627822287
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20938607319521
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.33202897344101
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.480239520958084
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.95872337688753
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.714799104416853
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
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 descriptor0.0839230705186914
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.642857142857143
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 descriptor0.642857142857142
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 descriptor1.52903382270465
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.49196098338858
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.71794170707223
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.82101945765934
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.46964225829334
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.78227107622342
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.974304884839008
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.965921609449273
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.11359454287785
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4488895837143
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.595001390206825
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3466037183269
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.343594366356381
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.307569195783726
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.659902467364208
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.857305258734574
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.179138878965399
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.815322264481044
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.073984254119137
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.212654941265221
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.409781988993079
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.420933007136402
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.491068984653356
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.46393650836539
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.363953940639072
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.447758066425877
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.130652519585992
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.238415728731019
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.585445575246982
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.211387894455806
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 descriptor0.0839230705186913
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 descriptor0.642857142857142
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 descriptor0.0839230705186914
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 descriptor0.642857142857143
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 descriptor1.3306627822287
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20938607319521
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.33202897344101
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.480239520958084
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.95872337688753
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.714799104416853
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor7.73848812249465
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.70805020110221
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.85014760171006
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.10594547390058
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.4085287910595
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor14.2053896576839
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor7.85791666666667
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor9.44597222222222
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.886574074074074
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor33.6666666666667
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor7.97172949318136
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-1.13731481481481
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.9349059617909
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor197.234246712271
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor150.647706165952
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.85219300130838
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.509453156607603
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor7.22883623346705
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24506080243163
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor307.795366050801
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.917275811569
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor355.769358308164
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor209.559921031092
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.54154519522677
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.735674996582427
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor18.3178429267841
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.18437628867247
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor414.069560329196
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.3111171896137
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor509.540244775416
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor160.861522663685
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.45049518397291
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.774127599332317
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor15.1305656767485
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.91858480954526
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor390.806006770125
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.2375118640391
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor674.317397027938
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor283.516499054932
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.82861692720344
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.04703390522809
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor27.6775354590414
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.75431641750953
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor514.907084602906
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor55.3572132818897
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor959.05619877251
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor772.268271598414
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor3.10041819478519
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.53700726599476
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor137.575971654603
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.12213856949921
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor754.266386570882
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor59.2649210761192
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1158.77276624547
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor100.91309837131
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor3.34625913977296
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.28151626456095
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor43.8018254488606
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.25740363555152
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor513.192390440575
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.93658269219043
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor364.422416165618
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.81371102044438
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor23.7411883592339
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor40.1057163358342
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor44.1057163358342
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor44.1057163358342
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor40.4052766176931
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor27.6035177451287
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor5.14507601634424
PaDEL2DtopoDiameterTopological diameterTopological descriptor5
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor80.44
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.666666666666667
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.00251144241583
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor36
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.95124371858143
RDKit2DTPSATopological polar surface areaMolecular property descriptor80.44
Pybel2DTPSATopological polar surface areaMolecular property descriptor83.12
PaDEL2DTPSATopological polar surface areaMolecular property descriptor190.536138181126
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.99814977151623
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.04974629095219
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.6752227504142
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.37816082850266
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor70.2929380044874
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 descriptor101.329162187211
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.0645497224367903
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.5912750130855
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.33066907387547e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor3.33066907387547e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0359844125176007
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0620424153317001
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0365646614831354
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.198611721328451
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0307274037343594
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.100280541737904
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0366431131686707
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor4.16333634234434e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.16333634234434e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00449805156470008
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00775530191646252
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00457058268539193
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0248264651660564
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00384092546679492
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0125350677172379
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00458038914608384
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-28.5105506248072
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-28.5105506248072
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.65973553593086
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.22394960766883
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.64693843059997
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.29312280746555
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.78608031420987
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.83982688276313
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.64522382111344
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.4622355808613
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor9.50821878889454
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.43688705486013
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.88503051998733
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.06995946817
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.20141607904856
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.534979734084999
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.223394508801616
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.0617376437678346
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.0456435464587638
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.0322748612183951
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.0131761569173682
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor28.1575561457323
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor28.1575561457323
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor26.2174982721053
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor26.5918326319748
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor26.2136338448443
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.0479072225695
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor23.7426117879216
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor34.3191792481193
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor26.2107215882787
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.51969451821653
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.51969451821653
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.27718728401317
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.32397907899685
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.27670423060554
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.38098840282118
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.9678264734902
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.28989740601492
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.27634019853484
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.67025259434101
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.67025259434101
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.61314164865621
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.62448329978344
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.61302372094076
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.14621163928771
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.53381711957647
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.82856348772157
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.61293483838854
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor10.8474675152469
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor18.3866666666667
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor17.3038888888889
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-1.13731481481482
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor-0.395833333333333
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor-0.490740740740741
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor9.97262245099956
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.08641992466242
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor123.73413164829
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-106.678868732627
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-24.7760395879604
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor74
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor5
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor184.244865394339
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor158.848925096366
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor19.625793109326
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor14.5019207113642
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.81274008892052
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor12.4182516366903
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor9.47162028441703
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.94663135227332
PaDEL2DXLogPXLogPXLogP descriptor-0.278
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor30
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor30.1736863285436
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor18.602503010957
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor18.1714631844086
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor18.1714631844086
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor16.463567929882
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor12.2168728921699
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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.