Dimethyl sulfate

Dimethyl sulfate



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.041733
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor170.171505748892
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor180.48771
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.47909949454569
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor10.5080787696528
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor191.990508823716
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.832756
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor149.14620665245
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor209.0568555
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.555262155
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.7337962962963
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor227.608723271456
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.67439660000001
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor178.33164641717
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor120.4405831
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.9710754672547
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor9.37731481481481
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor149.120220713128
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.849214
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor147.111666939715
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor112.2402345
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.63651985
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor5.99537037037037
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor219.464073923405
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.36955473684211
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor182.111122980037
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor22.8710514210526
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.653406513052632
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor5.73684210526316
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor99.9874870004069
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.117632
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor153.1225477129
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor12.107088
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.11354431
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor114.736616370519
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.028268250672588
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.21763424852071
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.28455083843608
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor86.358906
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.408868182459515
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.70217571285947
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor44.4975864679263
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.028833092775777
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.013836648915187
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1.24984753150619
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor39.3155145000001
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.286055567109746
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.76035824249262
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-13.5938158849214
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.01217510545104
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.105812359171598
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.795150723051649
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor23.3099803
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.200985252095908
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.33454674677965
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor20.2271186862597
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00521011741416
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.074169286982249
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-1.33441141339862
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-89.9203395
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.416874440571284
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.768684659621269
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-29.5302771473214
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00995979876789
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.242446268763625
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.513927601586404
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-51.5841391052632
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.102258065285805
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.56315527279127
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-12.2225265088418
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.003133698728745
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.084996443786982
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-1.04605526439224
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-20.074446
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.233683112767207
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.577270578160892
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-55.4118557885798
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.002962661129358
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.143291366863905
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.363357731577995
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor75.5856359999999
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.135223033382254
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.98681473770505
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor43.1568410021858
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.06100259730852
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.59691991256091
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.1558
PaDEL2DALogp2Square of AlogPALOGP descriptor0.02427364
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor2.04584358014455
PaDEL2DAMRMolar refractivityALOGP descriptor22.7354
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor9.69220612861539
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.24190930673797
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor13.628758
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor5.37446588283715
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.844887651767585
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.52022005725994
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.358915042944955
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.319035593728849
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.25
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.259559500589003
Pybel1DatomsNumber of atomsConstitutional descriptor13
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor117.542529
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2212.22957473559
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2346.34023
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor19.228293429094
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor136.605024005487
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2495.87661470831
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor105.993072
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1789.7544798294
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2508.682266
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor18.66314586
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor32.8055555555556
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2731.30467925747
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor193.487932
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3566.63292834339
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2408.811662
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor19.421509345094
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor187.546296296296
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2982.40441426256
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor106.190568
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1765.34000327658
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1346.882814
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor19.6382382
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor71.9444444444444
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2633.56888708086
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor178.02154
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor3460.1113366207
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor434.549977
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor12.414723748
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor109
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1899.76225300773
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor42.705792
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor918.7352862774
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor72.642528
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor6.68126586
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor12
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor688.419698223112
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor60.466176
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1664.25886821824
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9.144576
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor4.001516143641
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor9
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor279.753699878372
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.367487258743644
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.82924523076923
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor16.6991608996691
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1122.665778
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor5.31528637197369
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor61.1282842671732
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor578.468624083043
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.345997113309326
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.166039786982248
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-14.9981703780742
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor471.786174000001
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-3.43266680531695
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-21.1242989099114
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-163.125790619056
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.243502109020794
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.11624718343196
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor15.903014461033
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor466.199606
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor4.01970504191816
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor46.6909349355931
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor404.542373725193
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.062521408969919
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.890031443786982
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-16.0129369607835
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1079.044074
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-5.00249328685541
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor9.22421591545523
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-354.363325767857
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.189236176589904
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-4.60647910650887
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9.76462443014167
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-980.098643
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.94290324043029
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-86.6999501830342
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-232.228003667994
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.018802192372472
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.50997866272189
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-6.27633158635342
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-120.446676
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-1.40209867660324
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.46362346896535
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-332.471134731479
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.026663950164222
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.28962230177514
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor3.27021958420195
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor680.270723999999
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.21700730044029
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor17.8813326393455
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor388.411569019672
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor5.29289702879625
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.37307727275238
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.606426174745365
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.30264536104259
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.138959731753252
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.101998343560351
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.101998343560351
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.88560464307846
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.39933287448445
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.286628530333647
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.40250770100831
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor5.23864528948639
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720713512873
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9966877429878
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor112.625221056915
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.456524114188314
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.53733935573822
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.53733935573822
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.53733935573822
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.462576373322611
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.244339685210079
Pybel1DbondsNumber of bondsConstitutional descriptor12
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor16.867242
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.9142135623731
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.04124145231932
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.85773803324704
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.12132034355964
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.48316324759439
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.81649658092773
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.741581623797197
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.22474487139159
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.408248290463863
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.22474487139159
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.068041381743977
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.204124145231932
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.96229038494823
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.65459807725592
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.65459807725592
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.65459807725592
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.93924728634369
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.77015181500249
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.1622
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor16.0775
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.35756865314069
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 descriptor14.2268518518519
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 descriptor13.0416666666667
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.49669510210199
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.696221665017999
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.820723580511411
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor198.947531617879
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor477.024006986186
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor78.5271406165552
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.49110285168132
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.39887091633803
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.85270025668729
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.522762171426682
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.660652581422142
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.102532276556758
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.455614051249216
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.56250325911136
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.645888924850869
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.349627275964062
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.365818236746242
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.366833031780128
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.300047753000226
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.178481605446274
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.41126280659745
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.3325233053731
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.23786541082196
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.468988244967767
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.469209488899721
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.293641635461016
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.186627923815921
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.517336785972509
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.420458686114056
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.265207569901268
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor34
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.921058958472017
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor13.0698166004223
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor13.0698166004223
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.31947170036908
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.0605515258179
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor5.34698261701964
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.9536068947653
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor25.8542028414508
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor14.2099372927944
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.34419476100245
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.3990005816496
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor8.41779698432894
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.2195950825551
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor8.36617086529942
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.16665
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45238
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor2.25
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.96429
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.32143
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.64286
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.04762
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.32143
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.35006
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.35006
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.32968
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.7718
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.17619
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42174
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.7718
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.17619
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor3.24851
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.29268
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.29268
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor4.59176
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.61454
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.50678
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor7.84027
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.12132
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.46407
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04181
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04181
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.65597
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.23065
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.21525
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.38461
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.52632
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.26316
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor125.998679672
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.324616705337331
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.273017676650473
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.066361976325931
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.14285714285714
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.42857142857143
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.42857142857143
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.675383294662669
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.56802861628988
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.072090092214662
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor6.05
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor2.29149797380258
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.65997460371872
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.58631991574516
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.7972217827771
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.36598820354382
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.979979941749944
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.55365551050178
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.671135908595697
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.726989579281106
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.029163455301389
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.575141417021086
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.176969896502287
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.452085919911136
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.275030042189044
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.51046197625091
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.0154888550325
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2.88273766347871
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor2.61911657202042
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.24007237039086
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.87718194964637
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2.02212711969837
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.997515532996176
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.26594098918003
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.000130857254135
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.13783916552233
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.019549778442619
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.42544281541951
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.81997843056161
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000161216752796
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.050294685823792
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.96425894257621
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.647027876180617
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.13607156538807
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.098154235341791
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2.33506956885777
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.60320000075721
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.55366753368967
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.858136682218357
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.11111111111111
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.125
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor10.0717592592593
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-4.97427983539094
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1059.71492023372
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor32.553262820088
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor10.1952140825649
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1523.48790417487
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor39.0318831748465
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11.5065820019026
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1119.94770774085
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor33.4656197871913
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor10.3848265778253
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.13
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor10
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor4
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor7
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor120.085
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.20730452674897
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.400462962962963
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.73814933319287
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.04584164088517
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.04584164088517
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.04584164088517
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1.7611924317974
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor0.9302879031386
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.009613045405699
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor26.8387405412698
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.138888888888889
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.020833333333333
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.659722222222222
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor6.87
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.24774250890826
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.55143100511073
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.735522636758089
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.762131749522771
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor7
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.34375
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.66666666666667
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.555901520773224
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.793776273247461
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.738226952145314
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.768436361575113
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.736248006239751
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.73751537781324
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.32580332172981
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.09811291062744
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.42279806322723
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.91429335269531
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor5.26595901793983
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.87437103561634
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.529534048300549
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.526708817933238
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.458187030730555
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.370440697801299
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.550735271292484
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.504144218339425
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.429473555885425
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.484583814185348
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.477021195993355
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.424252036289055
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.334538917401594
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.488193453977343
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.45720052620595
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.397118746025714
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor42.3746897351426
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.943888888888889
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor2.03373307114964
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor2.03373307114964
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.6048
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.06584615384615
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-1.01998150185278
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.063577534368956
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.97298409226672
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.455257208793266
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.699627849222702
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.374371003975544
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.305495577714529
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.43069893471852
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.486193509940733
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.619010707291064
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.269919819271448
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.491564911915858
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.496482243399614
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.454566647133531
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.184309863192638
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.340797863784709
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-1.03881557153724
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1.04123990987102
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-1.01958151417801
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.163474252465529
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.663637727151937
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.352331627565047
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.11400788438201
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.400083504839794
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.597322748684
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.250100324927901
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.970434869184491
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.274678414696755
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.110855771198609
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.390547188067661
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.814335433906057
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.232453685784301
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.571536555770871
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.122766696400174
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.24527778216736
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.104805251788394
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.658404492114067
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.282867536811837
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.875250040800655
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.330725253720724
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.422530942914686
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.969869254218834
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.92361111111111
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.398816484026732
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 descriptor5.29835390946502
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 descriptor4.57407407407407
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor10.0717592592593
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.07175925925926
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 descriptor2.92361111111111
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.92361111111111
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10.0717592592593
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.398816484026732
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.09246399176955
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor3.9849537037037
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7887
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.25
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.5
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor2
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.61772486772487
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.7818271764164
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor22.9738509416582
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor27.8953631324274
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor27.8953631324274
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.8953631324274
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor18.7945384093792
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor5.50429141611041
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.02662037037037
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.25155018911828
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor-4.97427983539094
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor10.0717592592593
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-3.65740740740741
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3.9849537037037
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.25155018911828
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.09246399176955
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor3.9849537037037
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.175
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.194
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.451
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.036
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.88
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.13
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.476
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor22.9378
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor126.133
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.33799828604815
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor320.439442684379
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.00790297033694
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.92768218450971
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor317.926876013925
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor2.90472621936116
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor109.451580632562
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.61947296176877
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor8
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor6
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.04494720965309
Pybel2DMRmolar refractivityMolecular property descriptor22.862
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.08176928679478
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.590133429363228
Pybel2DMWMolecular weightPaDEL Weight descriptor126.13164
PaDEL2DMWMolecular weightPaDEL Weight descriptor125.998679672
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.38790061166843
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.36729582998647
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.04305126783455
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.84418708645859
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.54907608489522
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.35437004079735
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.06390396147207
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.87054784450771
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor8.58091888229678
PaDEL2DnAtomNumber of atomsAtom Count descriptor13
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor7
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor5
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor6
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor12
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor10
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor10
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor4
PaDEL2DnCNumber of carbon atomsAtom Count descriptor2
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor6
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor7
PaDEL2DnONumber of oxygen atomsAtom Count descriptor4
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor4
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.389423156756815
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.992064613595894
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor4
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor4
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor5
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor44
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.823681757838726
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.841421166348514
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.70393434718215
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.862517515498308
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.825484634763543
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.845624241050075
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.824165337493167
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.092066727167223
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.083214478856776
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.153725562971817
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.072241957633918
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.092510453008454
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.080957062248434
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.091358626955664
RDKit3DPBFPlane of Best FitGeometrical descriptor0.471984022055522
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor10.3990005816496
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor8.36617086529942
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor8.41779698432894
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor14.2195950825551
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.19722457733622
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.77258872223978
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.39789527279837
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor0.693147180559945
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor103.199826041367
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor262.903974169227
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor265.006906371038
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor184.11585998828
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-154.849961514668
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-37.6391360668691
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor383.063391606159
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor322.174045471519
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor40.8880045496861
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.501308312445765
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.46428571428571
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.62103874395663
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.3704293314102
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor3.03271618185807
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.210753136274506
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.00269097871309
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.25563255907968
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor2.51126500472831
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.680336622813554
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor4.12535777837331
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.38951479758558
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor8.16828045387836
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.09200964380089
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor2.82204395550644
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.95454680537254
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.36526589245554
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor5.11630856026522
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor5.97295675584223
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.451300682749994
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.782382686023301
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor3.54334711677229
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor4.08972273934102
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.78520816985183
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor10.5205590007391
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor8.70075177729162
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor11.0798655835126
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor1.91049641568522
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor38.6035389879003
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor6.07429807454924
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor3.33226980321075
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor3.94327881758462
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor4.03521684368202
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor2.16493405276093
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.69425368304579
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor5.9291796786252
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor3.31415616275408
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.51503702010493
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor3.29091874321549
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor3.7203362020579
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.49338147055953
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.31012807172383
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor2.58137230610931
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor2.90635942426715
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.754856003345581
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor3.73864386149217
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor4.11219610151721
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.17701006413561
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.763517535339395
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor5.13219088057692
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor2.9352068597951
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.930950196220991
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor1.25316192982467
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor1.45716558459791
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.111532068039136
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.19130978180369
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor0.872997210942423
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor0.99771090349509
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.193205733164997
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.060267436551899
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.06026771458061
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.060266722971631
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.060266920250823
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.060267039698216
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.060267471720332
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.060266836754728
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor3.14913216449986
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor4.31478418246479
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.215234640899832
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor1.13694509943616
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor1.46894306754999
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor3.38655875242244
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.740227922495437
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.37982262045827
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.771977816721
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.121174451561611
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.579131368130462
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.726274443208589
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.4629719004998
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.392221927620391
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.381349218549052
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.624212383264365
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.003014509538971
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.068234349210461
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.107002503997083
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.428010015988267
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.031413513595114
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.2938737858506E-07
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor2.11788041045961E-07
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor1.02278821614093E-09
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.31511253842035E-08
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor3.63047118514999E-08
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.45218847406E-07
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.06582417860482E-08
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.05129562585825E-35
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.72081576731484E-35
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor8.31033744996575E-38
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.88107040395046E-36
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.94982286409294E-36
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.17992914563717E-35
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor8.66001235324958E-37
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.6475314196431E-85
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor2.69676575678127E-85
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.30234937917467E-87
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor2.94790781664205E-86
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor4.62279660586167E-86
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.84911864234467E-85
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.35714846476493E-86
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor4.97987519565164E-157
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor8.15132066105724E-157
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor3.93651817021443E-159
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor8.9104297739848E-158
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.39729961308174E-157
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor5.58919845232695E-157
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor4.10215544050969E-158
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor2.90321444885245E-250
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor4.75213353561046E-250
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor2.29494836334774E-252
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor5.19468610135171E-251
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor8.14610862058763E-251
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor3.25844344823505E-250
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.39151313605721E-251
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.760577747002479
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.298975563169025
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor11.9628508606845
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.333333333333333
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.666666666666667
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.474788357136196
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor26.9520660848281
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.23942225299752
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor13.856
Pybel1DsbondsNumber of single bondsConstitutional descriptor10
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.20710678118655
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.25
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor-4.97427983539094
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor20.1435185185185
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor28.1134259259259
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor101.163753293413
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.469714267921117
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.552864469283369
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.552864469283369
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.552864469283369
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.475941392360292
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.251399286030236
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor22.637392066884
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor18.765171446949
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.06533530503537
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.605636248243416
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.62242101882771
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.90503912632213
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.88571428571429
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.43839903706064
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.625
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor16.7839678496284
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor10.3990005816496
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor14.2195950825551
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor8.05314850299401
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor5.91421356237309
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.12132034355964
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.87132034355964
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.91421356237309
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.25
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.5716550077218
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor19.5151738305231
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor9.95370767483729
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor37.8122527337375
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor54.5941199685824
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor29.8582703366759
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.94507201155398
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor26.1396223510379
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor26.1396223510379
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.3326087970328
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor19.947771150697
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor10.6490309686206
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor35.6761629434946
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.8950801489259
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor28.8308424530611
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.6415005829826
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.70710678118655
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor18.3058791530187
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor18.3058791530187
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.9892681915606
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.6143687957252
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor7.54902717787297
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.8260020674646
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor40.3610976712378
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.8102511744837
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.54472162007415
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor13.5843137254902
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.41048465277917
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.73423176443399
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor3.73423176443399
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.33322982814754
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.84968159295672
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor1.52129013837437
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.09659470621352
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.55644002127513
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.11869177900873
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.52021436899751
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor13.069811175519
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor13.069811175519
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.31849515637857
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.0604050393833
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor5.3198904774919
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.9536068037077
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor25.8542028414341
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor14.2099356498076
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.31701430900582
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.87584886659408
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.75993591600794
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.69311435901983
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.81858332601564
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.7107547614771
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.62271779322203
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.02831463802316
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1067444809931
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.79239524549849
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.73094090872564
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.5
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.72208780854479
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.86894065320674
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.93827652850887
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.67555266460583
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.61956178997096
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.04928158202505
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5729667128812
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3306627822287
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20938607319521
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.33202897344101
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.480239520958084
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.714799104416853
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.25614362524345
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20905802860291
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.09569514146862
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.465147509649007
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.692825171602
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.634278062295488
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.23232945336681
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20895073093892
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.01863761197596
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.460163917457636
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40586884574495
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.607375549132887
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508983
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.50857215950378
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.61765722006704
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.4547790593279
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72590455616967
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.56810896913988
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.7876965727286
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.986062882358654
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.898664315774723
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.39508081351474
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.31158805971621
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.15586884574495
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.34375035136789
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.81027795567886
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.743148860452127
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.592382206590633
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.08110483593301
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.972715508927232
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.15469913224654
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508983
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.23232945336681
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20895073093892
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.01863761197596
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.460163917457636
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40586884574495
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.607375549132887
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.28223006329669
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.56494935746154
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.80666248977032
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.26269018890489
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.76734312526539
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.18492798353909
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor14.0630007283321
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor7.96990740740741
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor25.3240740740741
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor7.67173458172196
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor11.8228743113041
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor192.559028710356
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor315.929856499913
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.12198993626943
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.587144888081231
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.6073512780905
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.29765192665424
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor319.197194245752
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.6551939591919
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor383.993961682128
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor304.823461280646
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.32879864570337
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.695589025990288
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor22.8636000789561
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.17070615378627
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor362.839831336291
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.8890743392153
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor478.465007394208
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor375.069547095286
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.27375097766764
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.32928883060588
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor19.6180525292945
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.24674669986838
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor723.643643155385
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.001066180472
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor698.294133570219
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor97.0453737041925
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.67544326505848
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.887111119011439
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor21.3420935316115
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.85656371835712
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor409.17249250145
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.8808375619507
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor857.961672141833
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor67.8372821011599
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.23930539611271
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.34474513642574
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.2062094702145
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.60310473510723
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor642.881278475834
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.4546607407628
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1113.46594662402
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor6.1181431367203
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.67719886965701
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.616592908714568
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor6.0214151241657
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.0214151241657
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor187.168128832105
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.75163324029914
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor431.38391732425
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.3295333356564
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor22.5959413315073
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor26.5959413315073
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor26.5959413315073
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor26.5959413315073
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor22.8955016133662
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor12.0937427408018
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor2.98055197764705
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor60.98
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.12777767843012
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor28
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.73766961828337
RDKit2DTPSATopological polar surface areaMolecular property descriptor52.6
Pybel2DTPSATopological polar surface areaMolecular property descriptor60.98
PaDEL2DTPSATopological polar surface areaMolecular property descriptor135.795334270188
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.95322207796513
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.53227882883428
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.22730376248521
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.70096333752748
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor70.0612516099172
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 descriptor96.8183588123778
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.8073549220576
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.166562597554636
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.016999723926725
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor12.0282994753653
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.33066907387547E-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.11022302462516E-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.33066907387547E-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.22044604925031E-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.33066907387547E-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.33066907387547E-16
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor6.34413156928661E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor6.34413156928661E-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.75809867696496E-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.58603289232165E-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor6.34413156928661E-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.75809867696496E-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.1720657846433E-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.75809867696496E-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.75809867696496E-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-24.7453543459901
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-24.7453543459901
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-24.9467317967063
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-25.715760398774
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-24.7453543459901
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-24.9467317967063
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-25.230557372382
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-24.9467317967063
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-24.9467317967063
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor13.2645680980142
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor5.43424097221963
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.91779032889139
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor4.24498322321756
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.81587216625554
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.11167785402601
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.611990061362105
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.101998343560351
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.249843896331954
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.117280746630768
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4000004.22948505
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor4000004.22948505
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4000004.34610841
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4000004.23644817
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4000005.44026196
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4000004.3610633
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4000004.01235272
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4000004.23705169
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4000005.43949621
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor571429.175640722
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor571429.175640722
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor571429.192301202
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor571429.176635453
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor571429.348608851
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor571429.194437615
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor571429.144621818
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor571429.176721671
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor571429.348499459
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor10.6412641835184
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.6412641835184
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.6412642039275
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.641264184737
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor10.6412643954041
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.6412642065446
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.6412641455203
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.6412641848426
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.6412643952701
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor12.6489711843043
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor27.5208333333333
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor-1.60416666666667
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor12.7339780251714
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.73482233900846
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor104.426695674819
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-87.8276852813167
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-21.348137025068
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor44
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor6
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor217.265607764409
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor182.730433993689
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor23.190827819681
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor12.4427038200428
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.77752911714898
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor13.1694173824159
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor9.96231060122937
PaDEL2DXLogPXLogPXLogP descriptor-1.828
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor28
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor29.3716194211401
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor25.9233008087532
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor25.9233008087532
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor25.9233008087532
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor21.3689134633488
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor8.07444100480799
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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.