Propanol

Propanol



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.476748
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor170.431297522208
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor58.074073
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.047233936566
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.375
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor144.634286471649
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.67359163636364
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor151.270377389223
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor52.8698944545454
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.38606528690909
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.93181818181818
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor184.993931890325
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.43607242105263
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor163.490525007766
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor26.0438575789474
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.976646505065526
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.36842105263158
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor115.424134259785
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.25255142857143
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor174.355190113128
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor14.7263461428572
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.686928413818476
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.19047619047619
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor72.7705426057633
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.439904
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor182.334716166279
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5.718048
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.522895958899333
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.33333333333333
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor50.7872886411967
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.018085532610619
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.083787
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.02698566101297
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor32.994009
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.184449321522
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.86805555555556
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor42.8748751901549
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.009171446989491
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.010549545454545
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.155139523238153
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-5.90854627272728
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.029255422094909
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.318813131313131
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-7.59970074728928
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.001398282511712
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.008692684210526
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.305617365825849
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-8.52821147368422
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.056691350545842
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.20796783625731
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-13.4084340920028
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.001205881831299
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001870047619048
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.115078404607639
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.617617761904764
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.017559185333333
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.02281746031746
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1.56872420204913
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.001742267589254
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.019219333333333
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.229056132923611
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2.65866666666666
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.037912648666667
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.4375
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor4.41401362710808
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.004841260518996
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.016129
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.33977454730336
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor16
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.068680160761
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.340277777777778
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor20.3609165150136
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.60543807828223
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.81446077020288
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.6854
PaDEL2DALogp2Square of AlogPALOGP descriptor0.46977316
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor0.778518525823113
PaDEL2DAMRMolar refractivityALOGP descriptor16.0871
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor5.00479290633333
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.75958858825176
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor11.416344
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor2.61348971116282
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.853553390593274
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.638071187457698
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.5
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.5
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.822496262058828
Pybel1DatomsNumber of atomsConstitutional descriptor12
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor89.720976
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2045.17557026649
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor696.888876
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.566807238792
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor52.5
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1735.61143765979
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor84.409508
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1663.97415128145
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor581.568839
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor15.246718156
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor32.25
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2034.93325079358
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor141.285376
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3106.31997514755
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor494.833294
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor18.556283596245
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor45
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2193.05855093592
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor152.30358
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3661.45899237569
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor309.253269
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor14.425496690188
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor46
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1528.18139472103
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor89.278848
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2188.01659399534
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor68.616576
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor6.274751506792
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor28
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor609.447463694361
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor20.155392
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor554.752956072747
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor3.048192
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.333838714547
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor93.2512332927908
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.217026391327423
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.005444
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor12.3238279321557
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor395.928108
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.213391858264
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor22.4166666666667
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor514.498502281859
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.100885916884405
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.116044999999999
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1.70653475561969
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-64.9940090000001
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.321809643044001
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-3.50694444444444
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-83.5967082201821
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.026567367722529
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.165161
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-5.80672995069113
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-162.036018
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.077135660371
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-3.95138888888889
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-254.760247748053
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.025323518457289
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.039271000000001
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-2.41664649676042
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor12.9699730000001
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.368742892
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.479166666666666
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-32.9432082430318
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.020907211071054
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.230632
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2.74867359508333
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-31.904
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.454951784
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-5.25
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor52.968163525297
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.014523781556988
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.048387
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.01932364191008
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor48
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.206040482283
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.02083333333333
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor61.0827495450407
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor2.65007186358119
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.44676317775642
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.715356789468263
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.507778182401128
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.361803398874989
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.223606797749979
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor1.97474487139159
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.063235057058223
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.395722262934023
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor5.37812795070324
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.6386227669234
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9949153853878
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.89
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor5.24511249783653
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.343617682493495
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.56290715090204
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.825392393023308
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.825392393023308
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.652677965918791
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.230889626711202
Pybel1DbondsNumber of bondsConstitutional descriptor11
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor8.745656
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
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 descriptor3.41421356237309
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 descriptor2.86142715787305
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.86142715787305
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.9142135623731
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.52333454720339
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.52333454720339
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 descriptor0.723606797749979
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.723606797749979
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 descriptor0.223606797749979
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.223606797749979
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.39624062518029
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.6376237045336
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.729573958513623
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.729573958513623
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.32706770863382
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.78621562566106
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.3887
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor17.3768
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.55513343150087
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 descriptor3.75
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 descriptor3.75
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.69670804025801
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.710422363969489
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.06040945284853
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor240.876446176088
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor252.52726267946
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor51.6643232858859
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.55945113481592
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.59788328465115
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.881836267208445
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.577488494500127
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.564063335462091
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.604331278847947
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.422068993026364
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.57870387371546
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.539842022624388
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.452792143108579
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.53831095973113
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.621722709509157
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.081018448839147
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.379975693735526
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.539493621731595
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.586679782273641
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.264366428464496
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.439333977269616
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.510921995286759
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.025072636282395
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.25836476608664
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.441253639368861
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.471361479753117
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.16467769563537
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor14
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.998003627873959
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor5.1731165399555
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor5.1731165399555
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.86095605595097
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.95530632912892
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor4.85999272664455
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.5523600158039
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.67039339192127
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.67894881918666
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.85907487117982
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.60688196451292
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.42082162292601
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.92373719969062
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 descriptor1.83333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45833
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor1.75
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor1.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4375
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4375
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.04167
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-1.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.4375
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.08294
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.08294
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.11833
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.20027
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.49722
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.89167
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.41429
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.49722
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.77333
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor2.35011
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor0.60455
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor0.33826
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.57596
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor2.95465
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor1.91421
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.58753
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor-5E-05
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor-5E-05
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.15114
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.08456
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.39399
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.51402
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.45454
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor60.057514876
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.265556516463504
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.130538633022938
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.057332832783962
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.75
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.734443483536496
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.361027662398315
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.043236269077034
RDKit1Dfr_Al_OHNumber of aliphatic hydroxyl groupsConstitutional descriptor1
RDKit1Dfr_Al_OH_noTertNumber of aliphatic hydroxyl groups excluding tert-OHConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor3.01
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.37358880317566
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.05342515346454
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.77817146414936
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.37410841263132
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.76576842857883
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.10408921933085
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.64605710344036
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.828733535538725
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.95507509748508
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.41471271115047
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.22538649551207
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.41954691096768
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.962042653101154
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.37992272301233
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.735515299600546
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.839404756695028
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.815249034723304
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.788344416641754
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.808001949396226
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.80616038236856
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.790098298432055
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.42086670476086
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.55319971408983
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.203361887775734
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.92060260807079
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.219759586660509
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.55390334572491
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.423564654820727
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.882788080363391
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor4.64169990736153
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor2.55147479901331
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.819222321598684
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.222222222222222
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor7.875
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.319444444444444
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor219.841048687666
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor14.8270377583544
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor6.03535650925612
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor289.735129890416
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor17.0216077351822
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6.61709015797019
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor306.798866715891
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor17.5156748861096
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor6.74452316024329
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.04
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor9
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor4
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor52.032
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.2625
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.18872187554087
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.94733879618755
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.85538854220753
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.85538854220753
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.25789479208734
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor0.798746875060096
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.133742109794247
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor6.85475297227335
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.166666666666667
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.277777777777778
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor3.96
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.96
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.96
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.522145230326149
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.492534875300888
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor4
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.807405470210347
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.541973294120458
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.521912468790879
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.497010725764347
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.614929045823911
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.24022622196946
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.21588373986788
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.26585818496651
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.9062835357816
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.24277475983174
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.16645890575616
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.97076131635316
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.646078125455881
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.696448854194842
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.242013768028693
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.534468401342754
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.647001043620803
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.674767903725606
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.442651226240705
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.401231741631169
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.436492412004895
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.091770893001869
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.303488553305946
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.402249925255969
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.41820488433768
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.238004590722642
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor26.2633690088188
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.40972222222222
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.92028538459139
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.92028538459139
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.3887
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.953333333333334
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.50711511720183
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.125909096334102
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.151062988635237
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.179079367794538
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.158609540298145
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.170665765461304
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.177253011550092
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.077314975556268
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.103747409628299
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.297586789599771
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.258477576146755
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.307354616856535
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.11132850714146
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.31273406703891
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.066676600422123
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.022319066430922
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.112054538808391
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.018719088120051
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.09519788518842
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.012214551248009
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.036588426090844
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.096334878643914
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.22938323765421
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.223037323323171
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.080580285550224
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.205545069799266
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.234200743494424
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.102951054843459
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.267686919883873
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.192500029837562
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.330846437493803
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.484936522869956
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.372352471639796
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.182156133828996
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.474891563525506
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor7.875
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.396387350632336
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.18055555555556
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.18055555555556
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 descriptor1.875
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 descriptor1.875
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor7.875
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.875
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.45
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.042789279920534
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.93055555555556
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor7.875
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.875
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.59
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor1.4142135623731
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.75
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.7937372255489
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor11.1714573269168
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor16.2915567306547
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor17.2067119949949
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor17.2067119949949
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor10.0367869935526
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor0.804997094917342
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.319444444444444
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.042789279920534
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.319444444444444
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.875
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.2625
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.396387350632336
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.93055555555556
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor7.875
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.319444444444444
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.348
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.385
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.375
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.205
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor2.121
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.449
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.68
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor0.3887
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor17.3768
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor60.096
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor2.72879591807542
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor139.472347306683
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.0706765609666
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor7.03067483454511
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor130.265621188875
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor6.56657210110013
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor19.8376899215118
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.556204790419161
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor2
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.937581699346406
Pybel2DMRmolar refractivityMolecular property descriptor17.6968
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.990167516387472
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.490175859963363
Pybel2DMWMolecular weightPaDEL Weight descriptor60.09502
PaDEL2DMWMolecular weightPaDEL Weight descriptor60.057514876
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor6.1463292576689
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor2.39789527279837
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor2.83321334405622
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor3.29583686600433
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor3.76120011569356
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor4.23410650459726
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor4.70953020131233
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor5.18738580584075
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor5.66642668811243
PaDEL2DnAtomNumber of atomsAtom Count descriptor12
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor4
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor3
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor11
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor11
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor11
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor3
PaDEL2DnCNumber of carbon atomsAtom Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor8
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type 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
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor4
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.063156620796365
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.93685607599493
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor26
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.681430153550766
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.661689916867259
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.871603646806898
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.694648862746972
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.681274979193919
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.664673817176231
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.743286030549274
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.1965235081697
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.207968124023492
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.093095006647296
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.194760044976579
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.196535840524742
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.207020108752426
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.166948919760135
RDKit3DPBFPlane of Best FitGeometrical descriptor0.003699976721733
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor6.92373719969062
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor6.42082162292601
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor6.60688196451292
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.38629436111989
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor1.09861228866811
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor0.693147180559945
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor7.00494464635125
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor103.910324383917
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor110.913860780127
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor136.421599311958
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-67.0602601892216
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-29.4530024931548
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor377.298045488046
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor185.467002490238
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor22.2113207927311
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.463783983023968
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.46002075700241
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.83632137346893
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.77243026568295
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.341190709390582
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.30805676263134
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor3.75118862185101
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.75778595902261
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.94642579608821
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor2.6387039934354
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor2.57628293124389
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.63580668544787
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.18166611428679
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor3.55143583120684
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.46261215596181
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.30654324014461
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.38356551147879
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.10654980742821
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.299124634794736
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.890720192004472
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor4.23736570084217
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.06522369102179
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.703546788156546
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor8.5022231805688
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor12.5116248388399
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor1.55106375270352
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor2.56118253877876
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor5.6827465820475
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor9.07059867614865
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.96689233769502
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.7121297642219
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor4.42534070845203
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.024614970033247
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.49484657351091
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.10685354250578
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor3.04150944290359
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.231433572563017
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor0.845633095172575
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.08108818543943
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.077524726917977
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.357435748103436
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor0.490664024006298
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor0.895100548851443
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.243268288571942
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor2.17684956176169
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor2.6465506923331
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.192258188549163
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.552511822175786
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor2.91375857271124
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor1.96069658959626
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.44063485270028
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor2.01297420601382
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor2.81216403008892
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.098499008062092
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.333428934246275
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor2.15317540483197
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor1.92707589564882
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.238938159839091
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.36975285885664E-06
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor3.87828199524826E-06
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor1.88443665030335E-08
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor4.23980762085587E-07
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor9.59309321293924E-07
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor2.65925924456806E-06
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor1.95306595553501E-07
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor9.042829729914E-33
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.48017773670672E-32
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor7.14822695046241E-35
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor1.61802245296938E-33
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor3.65374287897999E-33
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor1.01492843415634E-32
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor7.4490008291832E-34
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor6.6595193257714E-81
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.09006501850142E-80
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor5.26425217531888E-83
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.19157964706768E-81
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.69076924879618E-81
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor7.47435902436163E-81
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor5.48575664251816E-82
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor9.4592637692368E-151
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.5483418594084E-150
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor7.47740901960078E-153
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.69253449570344E-151
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor3.82200198260408E-151
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.06166721739002E-150
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor7.79203670968973E-152
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.59147899425747E-242
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor4.24186860888239E-242
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor2.04852606698483E-244
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor4.63690166557806E-243
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.04708337726457E-242
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.90856493684604E-242
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.13472210398815E-243
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.777597005908225
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.805009682074322
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor53.1877673318627
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.333333333333333
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.426643079823383
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor20.5564405583784
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.222402994091775
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor11.44
Pybel1DsbondsNumber of single bondsConstitutional descriptor11
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor7.875
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.02361111111111
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor93.5248467065868
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.331585581523305
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.543196419989281
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.796490490941855
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.796490490941855
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.629823824275188
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.222804806158898
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor11.7134093593536
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor13.3445588226166
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.248494800218936
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.1731341858783
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.249265579098692
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.08229426433915
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.666666666666669
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.398994478058022
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.25
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor13.3445588226166
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor6.60688196451292
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.67445748502994
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor3.41421356237309
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor1.91421356237309
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor1
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor0.5
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.44169074059138
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.70929182112854
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor9.438954436835
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.1821310586059
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.62817948399276
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.7446356933528
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.4363472189083
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor10.3245553203368
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor10.3245553203368
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.56593814070085
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.79585891406769
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor9.56358722638435
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13.6409839264364
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.9615128173261
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.5451384543238
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.5613472189083
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor8.57649122254147
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor8.57649122254147
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.9765650149426
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.15091869862182
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor7.97481556670689
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.8423941597838
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.73022572820155
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.6806988050114
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.97314927320799
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor11.2509803921569
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor2.00712770396863E-05
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor2.58113883008419
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor2.58113883008419
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.39148453517521
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.44896472851692
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.39089680659609
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.41024598160909
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.24037820433152
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.88628461358095
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.39033680472707
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor5.16227766016838
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor5.16227766016838
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.84509277040516
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.94121300350342
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor4.84411000796685
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.54991839713339
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.64742307532972
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.67282060764739
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.84317360945415
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.47188526084005
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.53441055813238
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.29507407257303
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.30274122924536
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.28391927495521
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.28670479520882
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.82462327127474
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.90952140907852
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.55818664932463
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.50656196755013
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.20202903350563
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.49394495793544
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.11061240844423
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.24624939131208
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.69306496669127
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.67399618023025
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.25990777884062
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.64189807415117
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7297462194944
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.90573096939017
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.16518711867067
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.19377061598707
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.58277142015533
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.16569377754159
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508983
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
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 descriptor0.083923070518691
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 descriptor0.6
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 descriptor0.083923070518691
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 descriptor0.599999999999999
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 descriptor1.46747419774461
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4036512740194
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.75676599415793
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.67534361701271
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.54500730790302
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.70605903945092
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.778325847362902
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.684348486143606
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.21041706293166
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.13427697208828
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.830686129448715
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.16369792355808
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.083361015221847
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.064396502967396
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.689354377783327
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.544256770329964
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.263261864955961
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.600720608701371
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.29863038971511
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.467656294326023
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.387254116870909
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.24584413058784
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.310327794850906
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.319309321138052
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.599999999999999
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
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 descriptor0.083923070518691
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 descriptor0.6
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 descriptor0.083923070518691
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 descriptor0.6
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508983
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor5.50938833662798
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor1.94591014905531
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor2.70805020110221
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor3.61091791264422
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor4.55387689160054
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.93055555555556
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor11.8820101966497
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor7.875
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.19444444444444
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor11
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor5.88211031956035
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.17697190067177
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor177.921384399635
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor74.5413136664312
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.76683797278964
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.402771386410927
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.61266557543112
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.19076228323635
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor243.323580920078
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor15.4495882271941
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor334.59525916709
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor60.907663169569
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.114658678056
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.497130567423298
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.09341905993313
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.06591899225681
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor255.626778091931
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.3592037613574
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor484.553379177509
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor49.8164942508207
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor1.96989838479985
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.491323412256515
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.54942853641992
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.79100661796938
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor216.379534183382
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.0171019876634
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor622.027913158529
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor23.1347800101077
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor1.83638697371533
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.503950169897856
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor9.04334485143345
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.41903285439858
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor187.813105607135
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.886623424054
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor822.593412796286
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor4.51989057956372
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor1.97782982192013
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.45551933278546
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor4.448430984233
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.448430984233
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor138.27389183253
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.28753608905651
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor399.46685767272
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.34882500606762
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor14.2646625064904
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor23.3680655542506
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor34.2646625064904
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor34.2646625064904
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor27.0947375050481
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor9.58496250072116
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor2.59964284599708
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor20.23
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.7442404904303
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor10
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor2.39789527279837
RDKit2DTPSATopological polar surface areaMolecular property descriptor20.23
Pybel2DTPSATopological polar surface areaMolecular property descriptor20.23
PaDEL2DTPSATopological polar surface areaMolecular property descriptor114.252787127284
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor3.29202572870851
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor5.99396142730657
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor3.25943169381945
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.65141713331651
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor45.2319240560842
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 descriptor69.2346392789612
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.47370140556735
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.047017157015565
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.032566994581799
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.047164976696939
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.131663138941946
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.099774922724512
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.06466983416538
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.047305819424414
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.11022302462516E-16
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.11022302462516E-16
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.011754289253891
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00814174864545
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.011791244174235
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.032915784735487
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.024943730681128
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.016167458541345
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.011826454856103
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-14.1402024834229
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-14.1402024834229
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.22289708039987
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.36978237584411
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.2216414723823
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.811003438381614
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.921935361018057
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.09538417113905
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.22044878352939
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.83690255650897
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor3.42848567337181
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.81303787949825
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor2.86142715787305
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.52333454720339
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor0.723606797749979
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.223606797749979
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.45234659005603
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.45234659005603
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.1142055045731
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.15823417120576
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.11399323237803
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor15.6765260336219
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.01415517157599
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.6773269400078
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.11379533502806
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.11308664751401
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.11308664751401
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.02855137614327
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.03955854280144
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.02849830809451
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.91913150840548
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.753538792894
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.66933173500196
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.02844883375701
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor0.853777642312785
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor0.853777642312785
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.837446516649257
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.8396110979882
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor0.837436052286648
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.10086577455894
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.779172109838011
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.947249006275612
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.837426296312855
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor6.48921130012194
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor7.875
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor0.875
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor2.25
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor6.52085926754652
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.30580597520346
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor70.0824555415874
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-34.4501730446028
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-15.1305859790771
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor10
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor1
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor193.825417911855
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor95.2780426414066
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor11.4103918281807
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor6.87132034355964
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.71783008588991
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2.31066017177982
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.31066017177982
PaDEL2DXLogPXLogPXLogP descriptor0.282
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor10
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor14.5097750043269
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor11.2413965728321
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor11.2894739604367
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor11.2894739604367
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor7.70451145971555
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor1.7987468750601
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DISCLAIMER

NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.