Toxaphene

Toxaphene



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.68299507692308
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor157.4061615242
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor442.476527769231
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.67173473995354
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.86808266797979
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor327.523332317134
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.00835303703704
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor140.291612274267
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor188.521542037037
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.54485386962963
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.91614273738759
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor343.427633817826
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.25661898148149
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor146.866374082652
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor203.789195370371
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.48876174545457
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.70773125568031
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor324.27395920349
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.66604475
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor148.933912549707
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor308.296921355263
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.70864371953749
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.86907132657891
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor335.359625267925
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.66215286046511
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.933803046457
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor271.14323077907
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.27372052406275
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.81590919563453
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor257.650211306993
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.67651415151516
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor171.704694283916
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor202.693430878788
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.758741540271
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.43211724007334
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor175.217918146532
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.532477125
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor178.533836686251
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor175.3356365
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.48758420931837
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.27419600670629
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor137.233330991604
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.014322967188029
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.139515763313609
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.02961283433422
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor191.651339786982
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.366669896417539
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.148074082190891
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor54.0129512032487
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.000754344927688
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.001159325005479
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.057386287245154
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.542289181678721
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.000852958649481
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.027867824762793
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.604915857235964
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.003145189451805
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.016235961319308
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.220410145675092
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-19.8225862285777
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.000716155691352
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.00014287832126
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor4.4415072701041
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.001525455492879
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.004929616241046
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.286590953420032
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor13.3087955450016
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.02507433410275
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.001227481706189
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.473201675293368
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.001412515614871
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003754041695335
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.409257532328442
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor2.61219993931473
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.040271011611256
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.025685804464782
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-11.6929444267731
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-7.48627060808295E-05
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.022285478931325
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.280205323768277
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-36.876379600502
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.05926425604094
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.00660818240221
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-3.95875473272162
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.000213011448871
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.012182599852071
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.727935275190196
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-14.8728857100592
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.044877023489375
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.031206456657549
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor17.035326210412
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor18.2884956585791
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor17.9913990333977
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor5.0479
PaDEL2DALogp2Square of AlogPALOGP descriptor25.48129441
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor24.8395672354079
PaDEL2DAMRMolar refractivityALOGP descriptor80.5724
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor15.6851316036923
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.8828428807294
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor40.374344
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor16.8813462087902
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.785903576107887
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.425863422254795
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.236352184995957
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.152067429616655
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.087489668988368
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.048694638736157
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.029123232963858
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.017699311478496
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.032826869902969
Pybel1DatomsNumber of atomsConstitutional descriptor26
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor225.757872
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4092.56019962919
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor11504.389722
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor69.465103238792
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor48.5701493674745
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8515.60664024547
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor216.225532
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3787.8735314052
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5090.081635
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor68.71105448
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor51.735853909465
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9272.5461130813
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor445.857425
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7930.78420046319
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor11004.61655
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor134.393134254547
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor92.2174878067368
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17510.7937969885
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor658.619401
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11318.9773537777
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor23430.566023
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor205.856922684849
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor142.049420819997
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor25487.3315203623
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor744.945145999999
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor13582.3070619953
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor23318.317847
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor195.539965069396
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor156.168190824569
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor22157.9181724014
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor572.649934000001
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor11332.5098227385
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor13377.766438
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor116.076941657886
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor94.5197378448407
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor11564.3825976711
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor136.519634
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2856.54138698001
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2805.370184
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor23.801347349094
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor20.3871361073007
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2195.73329586566
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.372397146888743
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.62740984615384
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor26.7699336926898
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4982.93483446154
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor9.533417306856
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.84992613696318
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1404.33673128447
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.02036731304757
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.03130177514793
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.54942975561914
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor14.6418079053255
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.023029883535999
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.752431268595403
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor16.332728145371
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.169840230397478
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.876741911242604
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor11.9021478664549
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-1070.41965634319
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.038672407333002
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.007715429348066
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor239.841392585622
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.11593461745884
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.374650834319525
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-21.7809124599225
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1011.46846142012
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.905649391809
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.093288609670375
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor35.963327322296
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.12147634287892
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.322847585798815
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-35.196147780246
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor224.649194781067
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-3.463306998568
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-2.20897918397127
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1005.59322070249
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.004940938601335
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.47084160946746
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor18.4935513687063
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-2433.84105363313
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-3.91144089870202
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.436140038545865
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-261.277812359627
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.003408183181931
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.194921597633136
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor11.6469644030431
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-237.966171360947
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.71803237583
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.499303306520781
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor272.565219366592
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor16.9572648498472
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor16.2950462061006
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.824842679675575
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.44221081080256
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.246400221953913
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.159510643348512
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.089834172032018
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.050735678818394
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.030105368768532
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.017672668955687
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.78925157628195
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.226706841288831
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.276905578816098
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor16.3920064631995
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.26537500000001
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9758561696782
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.79
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor402.681860098801
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.327960228788907
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.61365632541513
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.817748847889874
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.849751093686261
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.84975109368626
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.849751093686261
Pybel1DbondsNumber of bondsConstitutional descriptor27
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor12.105656
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor3
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
PaDEL2DC4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor1
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.146264369942
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 descriptor8.79973666601271
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.8471682341604
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.09140502284111
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.94823098461807
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.40200540524864
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 descriptor4.6293746294737
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.62400776838697
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 descriptor4.10037888403176
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.73014924425925
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.89408499993384
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.54607045068955
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.1238184980336
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.75037596170488
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.76923076923077
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.615384615384616
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.615384615384617
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.615384615384616
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor5.30389
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor83.63
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.45580391782306
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 descriptor4.60689643347051
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 descriptor37.2841049382716
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.42447576774701
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.99439303992212
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.43284041351771
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-212.887539076328
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1006.40820662978
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor93.8741156008544
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.33529886839212
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.3430996808916
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.30530810841845
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.573975883902654
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.561324903631956
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.821578255764846
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.57704074288864
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.527151680449819
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.532793462384905
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.532075217856659
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.428389232524238
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.420075338880473
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.569612154758892
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.420175654470683
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.400314308799338
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.396706947706502
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.383674787599255
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.453438801396168
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.443075525234583
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.603202629398381
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.435624016158386
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.407832879142959
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.413599270800194
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.389558102962537
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor166
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.684063289307068
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor52.1130569231441
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor100.863397029808
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.7599579347536
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor49.0222005412575
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor40.6269129793136
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor47.3709841084982
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor67.2786048116151
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor49.8070186004513
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor40.8450668118614
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.2508649021759
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.7600068899407
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.57310453006927
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.5789356835985
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor92.8075191218601
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.71432
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.59524
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor12.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor11.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.69444
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.05556
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.63889
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.09524
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-10.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.58333
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.34945
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.03485
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.3146
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.12187
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.78791
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.00476
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43846
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.75306
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.00476
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor29.85245
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.82261
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.99461
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.33088
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.24864
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.84274
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor35.18333
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.09139
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.65847
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0457
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.05526
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.29616
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.06937
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.38015
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.59242
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.58
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.18667
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.14
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor407.813421696
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.269230769230769
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.646815467458666
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.897854849078333
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.100403660338552
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.944444444444444
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.38888888888889
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.72222222222222
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.353184532541334
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.490261073081041
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.029074769672017
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor8
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor1
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor2
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor8
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor55.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.05883221870077
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.566833394692681
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.15966036867114
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.498332477094815
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.492040842610812
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.39140040410951
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.602956206194499
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.23308432444256
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.856285798620315
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.896669032856867
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.795230621123329
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.67901051563507
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.553523609152443
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.66190560593949
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.12372503923702
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.863867501375873
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.2681036969524
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.770414732666876
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.670139523491507
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.935599436742367
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.725328162498291
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.900894211349162
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.99780988652674
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.30293344263377
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.01566346877194
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.12148466778813
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.69624009743565
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.20179865765722
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.816493134380263
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.37115321125474
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.535673070899586
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.49845019216153
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.57047610042721
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.567513777979508
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.42761252670741
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.816026534252617
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.34339830807013
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.092903909834315
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.48789243112812
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.50116384761782
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.193987454767348
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.26720175255848
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.91046546985078
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.21861793245134
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.638087539687501
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor7
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor6.88888888888889
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor6.57638888888888
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.76555555555556
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.236111111111111
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor4.84569101508916
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.752281378600823
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1734.62407355513
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor41.6488183932645
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.0153139521921
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6585.32416101407
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor81.1500102342203
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.7438608983831
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1815.74478152131
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor42.6115569009313
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.1997688335696
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor2.06
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor8
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor18
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor403.734
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.229507030178326
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.174032064471879
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.57662122010749
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.95006375643621
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.93120894891032
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.08505510275648
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.08505510275648
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.08505510275648
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000485605327923
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor7610.36389441741
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.368421052631579
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.196825396825397
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.134212018140589
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.050444444444445
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.018162393162393
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.768065305204403
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor16.4308483607186
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor4.52634401296129
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.3218064501722
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.17622519819352
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.17670185834039
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor14.409972299169
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.55265306122449
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor1.03198065036281
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.177357170877343
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.179152565862295
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.176918101625304
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.17857961306569
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.182398752470781
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.39697008032101
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.37190485701788
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.96607844793788
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.3758404430771
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.26813027425037
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.28401393496357
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.24026513151791
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.29243768963905
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.27203685984891
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.66208435397848
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.27039057899176
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.21784460050711
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.2076859425249
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.17016050307089
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.84573752497068
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.8303355046133
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.15467427088122
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.80976770214473
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.75595793750624
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.76761178999673
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.71209280448905
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor145.74859453321
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor7.85843526577503
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.13575443147428
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.13575443147428
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor5.3777
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.00369230769231
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.052666805542797
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.008309634538378
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.055735792456648
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.002829561130548
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.002326230371828
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.188201907791443
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.011199459458523
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.2195906344346
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.116373669424089
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.214070899589762
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.103430459972835
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.001953134681491
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.000964911071178
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.082230412728067
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.106504153284278
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.035333758164412
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.278348272149647
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.069442747229391
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.068383945199027
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.008289645885542
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.008760892799816
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.098618924160615
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.026907652627729
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.397486820949623
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.013629959186396
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.109829064247472
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.173465903585133
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.216484086988193
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.005226759588153
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.15973448735847
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.272146300458138
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.192413888895792
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.161628365513414
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.044627542541112
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.073292694521078
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.01487201960839
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.087320597778521
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.706999030039189
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.077603870270827
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.122390804175187
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.210748945364515
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.315393360868372
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.646875
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.163505341783551
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.84569101508916
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 descriptor0.497718621399177
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.85832561728395
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 descriptor1.84569101508916
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.53576388888889
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.89804183813443
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.646875
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.30756944444444
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.229507030178326
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.229507030178326
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.215594993141289
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.215594993141289
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.163505341783551
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.30756944444444
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.61319101508916
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.26447873799726
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.955844478737997
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4.84569101508916
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.229507030178326
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.2366
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor0.666666666666667
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1.31037069710445
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor1.63299316185545
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor0.5
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor2.0800838230519
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor3.88393417365859
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1.65096362444731
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor7.30836637303501
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor4.24264068711929
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.44993141289438
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.48806043298019
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor25.1857987867853
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor38.9231981175712
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor64.2690534025731
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor67.03649014965
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor67.03649014965
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor67.03649014965
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.056867283950617
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.12563978916632
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.84569101508916
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.89804183813443
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.60832561728395
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.23632115912209
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.207360253772291
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.207360253772291
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.215594993141289
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.215594993141289
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.12563978916632
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.23632115912209
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.61319101508916
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.21452589163237
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.752281378600823
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.89804183813443
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.207360253772291
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.041
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.337
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.37
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.56
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor10.285
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.255
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.68
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor5.3777
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor83.9
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor411.798
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.9255362859973
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2606.01522666373
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.09256940154911
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.36914891779602
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2385.21710654606
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.25314594739223
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1903.38333017767
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.909128143712575
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor35
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor61
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor84
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor98
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor90
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor62
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor29
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor6
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.03137254901961
Pybel2DMRmolar refractivityMolecular property descriptor83.704
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.06442937979719
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.803621475207064
PaDEL2DMWMolecular weightPaDEL Weight descriptor407.813421696
Pybel2DMWMolecular weightPaDEL Weight descriptor411.79452
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.9447069220835
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.69134788222914
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.70711026474888
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.73933662735717
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.77106708606541
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.80582481290361
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.83974871156912
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.8749669818542
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.9094238250157
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor26
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor19
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor27
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor26
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor26
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor8
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor8
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor4
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor4
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor18
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.729422659520799
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.914135514551141
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor10
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor8
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor2
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor4
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor3
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor104
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor4
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor8
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.45081679879568
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.451134572226926
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.451571447251562
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.45276837724153
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.451278734416869
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.45238640871046
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.454932501647188
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.304232712165655
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.303980812127142
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.303100732930997
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.304505226324489
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.306250369618362
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.304117806707932
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.304690050525423
RDKit3DPBFPlane of Best FitGeometrical descriptor0.98499334470311
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor9.74834458288222
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor4.33335411348544
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor69.6056393413951
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor29.7808154640635
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor5.57310453006927
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor17.1749973593375
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor10.7541757364115
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.04452243772342
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.63758615972639
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.21950770517611
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.55387689160054
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.69134788222914
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.62497281328427
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor4.30406509320417
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor3.55534806148941
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor1.94591014905531
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1882.46599035607
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2359.16583377007
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2580.76160067851
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor468.952473085125
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-650.960394625478
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-72.7944014813958
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor256.064934008797
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor355.4478120043
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor21.0797141194586
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.422670889597266
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.11155378486056
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.90673687367486
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.49332250175991
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.46933794119769
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.31059692782693
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.47767973851221
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor2.95640710452753
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.70087275879032
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.00262450304248
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor7.00456209204087
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor7.01832680632562
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor6.98980802817734
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor6.98634179728486
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor5.47769561268414
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor7.00612659692401
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor6.98322714660109
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.703030013088911
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.925286963765681
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.246897232264531
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.311654926396181
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.457376726547886
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.731249303794395
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.219903425550834
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor16.1319146532942
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor17.4510081629164
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor11.3758961380878
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor12.7536500332865
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor12.3463921952834
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor15.6183520373268
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor11.7760356025901
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor14.7662522011246
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor16.3047309798943
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor16.9872315078074
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor10.8860670319757
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor10.9214912288135
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor13.6730077266136
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor8.93250877351152
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor18.8226449662424
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor20.5867009769253
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor40.184265975313
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor13.8980487213266
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor12.9957576689034
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor16.699195032923
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor10.4863721969424
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor20.7927726266361
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor21.9540305939517
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor31.317961724047
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor16.068987560317
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor13.107017653134
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor17.9118597952253
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor12.7002423286658
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor13.9534470772342
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor16.2297302465399
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor14.9612426415668
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor8.3731243588814
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor8.62287931672504
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor12.8832111380258
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor6.13532118277988
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor7.24358317736745
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor7.54354926600432
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor14.5640309789126
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.90106053708269
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor4.15309667556883
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.96552801104739
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.5843984330348
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor14.9716537484503
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor15.7278385506326
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor33.47871335643
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor10.9954802123495
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor7.86923689494226
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor11.9099566828461
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor7.77582382687283
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor4.82715548316269
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor5.35723864228992
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor7.48078971644776
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor2.94309947129451
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.7436053724801
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor3.92411273670302
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.94333901623665
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor3.77190122382821
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor3.83839000973075
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor9.39317050398597
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor2.67893620952936
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.81029024754615
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor2.80761026023277
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.74892862658337
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor0.718491021530612
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor0.59502352208026
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor3.90829050679243
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.764526910177783
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor0.345559309239792
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor0.448655327468447
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.533884715117144
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.28991782452616E-15
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.06825464622807E-15
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor7.01661483078515E-15
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.37256694865269E-15
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor6.20387867715292E-16
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor8.05477645631153E-16
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor9.58491477842642E-16
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor4.46725417021601E-52
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor3.69958840205032E-52
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor2.42999990136107E-51
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor4.75348530633864E-52
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor2.14853243866184E-52
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.78953690153351E-52
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor3.31945568166867E-52
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.98397504394594E-110
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor2.47120021470733E-110
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.62315793688137E-109
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor3.17516778437354E-110
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.43514716955656E-110
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor1.86331652088195E-110
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.21728438458314E-110
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor3.84437385683326E-190
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor3.18374562806621E-190
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor2.09117899652622E-189
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor4.09069507671324E-190
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.84895723928562E-190
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor2.40058486226865E-190
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.85661575439452E-190
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor9.5528277877349E-292
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor7.91124246431207E-292
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor5.19633978668212E-291
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.01649077470749E-291
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor4.59444652147612E-292
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor5.96517785031082E-292
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor7.09836227529128E-292
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.983126576964915
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.124163899339501
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor7.11908123887288
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.105263157894737
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.526315789473684
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.163230752681955
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.99688756188435
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.016873423035085
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor26.096
Pybel1DsbondsNumber of single bondsConstitutional descriptor26
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor2.72565166599841
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.35267090063074
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor2.76735878834495
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor1.02888623973894
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.077751058491018
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.59206551786221
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor2.19238154998365
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.84569101508916
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor1.89804183813443
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor10.1979526748971
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.892115912208505
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor0.892115912208505
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.215594993141289
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.215594993141289
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor194.689571257485
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.335419942526357
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.627614421912614
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.836349189574336
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.869079351659469
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.869079351659469
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.869079351659469
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor92.8075191218601
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor36.5958813227198
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor5.41499046939678
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.1520402136678
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.67827338129496
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.0532873007635
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor5.28947813822283
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.87155963302749
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.79781855249745
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.666309037900866
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.1764705882353
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor92.8075191218601
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor5.41499046939678
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor24.8358744327791
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor11.7600068899407
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor12.1520402136678
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor23.637331736527
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor14.146264369942
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor8.0914050228411
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor8.27232647485848
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor9.27611320661598
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.34913219502295
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor4.77207459614342
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor2.62109096674725
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.09735731166677
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor93.8416424882122
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor96.9911137817516
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor75.9643478204043
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor92.8704085839688
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor136.90563811876
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor98.9477281630017
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor76.5136630354875
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor104.226113846288
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor201.726794059617
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor95.3334410493632
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor97.927369160208
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor80.6661061654913
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor94.5340171466599
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor135.707092417095
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor99.540002863358
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor81.11497022503
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor10.0675251898879
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor19.2049899346306
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor30.7532937624798
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor66.7436882967987
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor128.922331487198
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor62.0509274907837
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor63.4310007140436
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor54.2858411637656
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor61.6260034511649
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor86.4012962032
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor64.2899809636481
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor54.5224674861824
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor26.8156862745098
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.707597370504313
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.79033965812712
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor11.2070441144232
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.29630228052018
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.44040939778934
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.48145034252729
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.25188984148111
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.53928291206082
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.53000015907545
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.50638723472389
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor52.1130569231441
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor100.863397029808
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.7599579347536
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor49.0222005412575
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor40.6269129793136
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor47.3709841084982
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor67.2786048116151
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor49.8070186004513
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor40.8450668118614
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.04044833493437
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.03910305237309
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.39472171438813
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.0283773723553
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.98916777973392
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.00131212941653
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.37750021862631
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.39997578962887
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.82896357498851
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.32339060739454
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.39386718832517
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.27820016950918
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.1099408925429
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.14615473767286
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.78227167376725
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.04930235261879
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.17354943616529
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.01000916918681
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.90864690686262
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.89183540789139
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.64800956603108
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.89164999240198
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.67500349051781
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.80673405554998
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.83184789811098
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.88756310117989
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.56084243475782
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.71856309354376
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.65639603871034
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.63210640854149
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.65161429669533
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.66684054772025
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.38586630959136
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.58877537791013
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.48021125670351
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.51126168309236
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.01774929546159
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.00336512581724
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.28912354861413
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.9902479381943
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.78749184752537
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.84958007807267
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9387522976013
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.9282204195509
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.98780178956407
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.90908707758827
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.63605936720488
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.75316347486106
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.79282737023625
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.78180602172561
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.83049989719291
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.8417814435847
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.89882115150484
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.86965311822537
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.50537872950791
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.5162037594142
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.44221270629216
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5266622122118
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.68574865362233
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.56680598865693
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.24924265401782
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.22578104407215
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.33188607472002
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.34758681947117
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.3975570213203
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.39990538146539
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.902185546088742
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.850134126767241
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.06541801837198
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.06317861752469
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.941666731552315
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.12639349784034
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.76563193078963
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.700995594034374
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.05616875268945
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.979774476241925
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.790871481103754
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.06221626486798
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.122759510046231
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.117553444159936
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.341714659680513
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.296630610683447
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.391586563381184
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.402146776290722
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.045748530711747
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.010026352493401
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.294868174826547
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.230034777542231
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.207012443531018
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.313469836984349
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.436996863723337
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.41688848900796
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.334915100372769
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.130007821148021
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.203784013898526
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.8024082958478
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.66356164612965
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.18738580584075
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.04452243772342
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.97073007814353
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor5.93753620508243
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.85978949474541
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor8.44354665124794
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor10.1979526748971
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor27.6751638747269
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor3.22638203017833
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor2.47900462962963
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor3.4516932441701
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor26.0987654320988
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.8941583553837
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor6.74373285322359
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.892115912208505
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.0542991017311
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor205.867133105285
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor318.773679882
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.02737227453996
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.82553794641485
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.80633738877952
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.47681483155117
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor546.196386649225
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.6982849818289
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor361.283493357122
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor553.223740178451
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.46069038112821
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.3327201623159
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor4.29542141089079
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.47660069507018
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor843.965750353421
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.7552311943215
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor505.58658992232
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1104.9315451824
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor9.51734296831844
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.97352669574353
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.40178520087345
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.40455863450542
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1182.38239199556
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.3231748006361
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor651.504804527688
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1247.93364883932
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor9.92300586625822
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.08508953881295
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.59244864981478
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.13709308338929
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1131.88158679541
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.5847875635338
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor823.613846039942
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor1144.54728940185
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor9.1071171927417
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.95280720046021
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor7.04317796772397
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.81139477686639
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor914.542847996913
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor46.7084201031318
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor970.465208342369
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor984.279029949021
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor8.26128803789625
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.79501432002591
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor6.97571022756706
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.44124059099991
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor763.864236625213
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.53514529493074
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor712.783881676226
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.4742772214801
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor40.9921517227948
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor76.7016576673415
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor102.211432671668
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor106.211432671668
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor106.211432671668
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor106.211432671668
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.78283707279759
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.45599872421359
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor502
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.3261494731551
PaDEL2DTPSATopological polar surface areaMolecular property descriptor12.233525417696
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor7.24193281226371
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor11.0432577792891
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor7.25931166748521
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.12251843907785
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor116.283533113827
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 descriptor275.855471020533
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor2.90192460633055
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.38687770339128
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor3.15329342485463
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor1.23279062009062
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.072916666666667
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.590085684695971
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor2.27311021770201
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor40.1970307506581
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.136441406056618
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.030420855934831
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.145520898179414
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.138115525745936
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.19585842462561
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.147876595357358
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.027830586477055
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.133683488387491
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.194043889343291
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.007580078114257
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.001690047551935
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.008084494343301
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.007673084763663
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.010881023590312
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.008215366408742
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00154614369317
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.007426860465972
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.010780216074627
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-3.58534802911302
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-6.28672833955288
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.46938403065362
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.56339664170509
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.93465376736477
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.4404789027388
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-6.44691533419927
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.62210453995759
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.95140764119949
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor39.4880451718062
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor56.3715314988082
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor39.2097633355642
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.8471682341603
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.40200540524864
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor8.62400776838697
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor9.73014924425925
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor7.54607045068955
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor4.97209652420258
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor2.70948318916792
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor1.0957054752526
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor10.8987166788824
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor20.5641345006399
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor33.610884106671
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor378.282013616299
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor176.309101951898
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor344.779347406937
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor448.573935129155
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor205.292356339002
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor326.780623631716
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor174.102617392384
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor669.70914473863
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor207.254896046915
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor21.0156674231277
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.79495010843877
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.1544081892743
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.9207741738419
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor11.4051309077223
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor18.1544790906509
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.67236763291022
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor37.2060635965906
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.5141608914953
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor10.6841519733913
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.31002968826954
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.5172283514311
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.9909323318581
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor9.58398316499867
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.4207203260278
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.28736078491073
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.712318310441
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.60110895169022
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor36.8508222683428
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor-1.60832561728395
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor50.5986111111111
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.74104166666667
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor-1.54469907407407
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-0.528387345679012
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor0.113734567901234
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor3.93233024691358
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor37.0318882010089
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor35.4568221749601
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor339.99870608646
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-471.9576174322
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-52.7772082129955
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor453
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor49
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor185.651534502734
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor257.705851016566
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor15.283159673171
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor34.9040959547322
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.93911644192957
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor19.9378243560066
PaDEL2DXLogPXLogPXLogP descriptor4.521
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor108
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor107.154366509645
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor87.9951649369632
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor50.0748794561202
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor46.3358090771556
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor46.3358090771556
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor46.3358090771556
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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.