Chlordecone

Chlordecone



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.97681552380952
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor149.285196422452
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor679.315914809524
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.621724
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.99756180097401
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor451.965208504217
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.44098432
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor135.5463341826
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor258.79044732
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor3.0715976
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.05617283950617
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor434.077008206383
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.77774613207548
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor138.733306285262
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor315.791693207547
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor3.22120150943397
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.96206320654065
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor440.805419266241
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.92745991666668
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor149.444466655217
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor547.023483666666
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.58174
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.34705895739132
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor453.374098725767
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor11.0386718666667
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor159.459427226707
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor827.940988866666
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor3.89474266666667
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.78080153770597
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor462.871301365919
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor11.6245295384615
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor164.911171274708
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor940.899460692308
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor3.85665076923077
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.5816860703692
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor455.304423651027
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor12.69765
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor176.5938337215
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor567.16455
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.74836
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor9.41975308641975
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor330.234261182089
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.030984158579438
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.139930045351474
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.79663919564399
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor133.517296031746
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.119122630385488
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.47196629502789
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2.93202566923406
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.004543074352411
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.024383566077098
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.136985289470295
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor20.6164429511113
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.006497895328798
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.102936648774228
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.059707275779335
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.002813262340092
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.012038980661447
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.065377487857468
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-13.0919216247378
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.00605549291918
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.008767785909685
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.072095832538989
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.009851348025953
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.047911715986395
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.270677362605896
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-38.9525078611111
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.012164995464853
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.073332598759499
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.127026050824283
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.004167921763982
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.019042195918367
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.101408977264263
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor21.3128208444444
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.005573598185941
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.145429294683546
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.03954706946737
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.011699741857107
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.061646518751089
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.335426055627803
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor61.541833059829
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.014816856794
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.310313577476684
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.093589489227891
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.039918157238775
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.175275668934239
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.12024523649886
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-89.0055188888889
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.329922630385487
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-1.31770654586074
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-8.15785757576603
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor17.5830400003209
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.6943282450237
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor4.4988
PaDEL2DALogp2Square of AlogPALOGP descriptor20.23920144
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor24.6596543211004
PaDEL2DAMRMolar refractivityALOGP descriptor83.1998
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor23.1277829247619
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.123462909153
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor40.202
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor15.8769911702803
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.765588108056649
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.36618802153517
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.201778743418707
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.119889594549568
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.061748138388494
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.032542946935004
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.017073536177849
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.009192519258608
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.007123226041769
Pybel1DatomsNumber of atomsConstitutional descriptor21
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor209.513126
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3134.9891248715
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor14265.634211
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor76.056204
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor83.9487978204542
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor9491.26937858857
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor211.024608
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3388.658354565
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor6469.761183
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor76.78994
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor51.4043209876543
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor10851.9252051596
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor465.220545000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7352.86523311891
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor16736.95974
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor170.72368
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor103.989349946654
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor23362.6872211108
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor714.777114000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor10760.0015991756
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor39385.690824
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor257.88528
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor168.988244932175
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor32642.9351082552
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor496.740234
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor7175.6742252018
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor37257.344499
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor175.26342
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor125.136069196769
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor20829.2085614664
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor151.118884
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2143.8452265712
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor12231.692989
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor50.13646
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor46.5619189147996
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor5918.95750746336
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor25.3953
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor353.187667443
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1134.3291
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.49672
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor18.8395061728395
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor660.468522364179
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.650667330168189
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.93853095238095
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor16.7294231085238
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2803.86321666667
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.50157523809524
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor30.9112921955858
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor61.5725390539153
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.113576858810276
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.609589151927456
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3.42463223675737
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor515.411073777781
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.162447383219959
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.5734162193557
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.49268189448338
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.149102904024861
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.638065975056662
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-3.4650068564458
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-693.871846111104
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.320941124716548
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.464692653213294
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-3.8210791245664
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.709297057868623
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.44964355102041
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-19.4887701076245
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-2804.580566
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.875879673469391
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-5.27994711068393
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-9.14587565934834
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.187556479379178
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.856898816326503
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor4.56340397689181
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor959.076937999996
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.250811918367341
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-6.54431826075957
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.77961812603163
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.152096644142385
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.801404743764161
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4.36053872316144
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor800.043829777776
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.192619138321994
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-4.03407650719689
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.21666335996259
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.07983631447755
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.350551337868478
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2.24049047299773
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-178.011037777778
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.659845260770974
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-2.63541309172147
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-16.3157151515321
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor15.3452505631828
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.7977056581397
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.797484880035271
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.374943649614814
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.211126933706716
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.127549053282125
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.06503509865847
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.033835313570277
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.017383526465543
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.009298858824952
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.08464841262602
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.29295816099719
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.293301825026458
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor16.7189291404019
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.08480766395486
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9778575647383
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor630.626975453629
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.261374776340024
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.420524080767424
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.594968560143589
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.650786792912043
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.671048321821887
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.630525264002198
Pybel1DbondsNumber of bondsConstitutional descriptor25
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.158
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor8
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor4
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor16.0773502691896
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 descriptor9.18789302055614
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor16.7471824807407
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.15470053837925
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.59394651027807
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.37359124037034
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 descriptor6.17130402772509
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor12.0342352212828
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 descriptor6.23804489477296
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor15.305886393855
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 descriptor5.63834837255406
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.0425111129126
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.16374104274987
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.41566933110479
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.59570357163462
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.33333333333333
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.23809523809524
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.42857142857143
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.85209
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor91.359
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.28798121985839
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 descriptor13.6494647406288
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 descriptor60.6544444444444
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.22263111818191
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.84958819861501
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.27532944409438
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-530.547536761573
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1382.50729214154
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor124.224981821966
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.16340746883101
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.12394422639218
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.16357038357657
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.442505584190709
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.424341079789586
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.781821324658199
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.53363802686925
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.465850940621599
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.391340332870069
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.361069333426514
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.486687833736822
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.460639602339212
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.470423520211201
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.347584237622616
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.403993020931605
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.424405498090783
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.463749479928297
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.358787801930862
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.337650436053114
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.597343353745611
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.394107179602517
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.293563507277806
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.308198395431333
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.338751570221761
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor221
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.496600047465845
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor59.2301337707286
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor184.358113811572
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor53.590166186257
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.2576231585431
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor44.5928043071382
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor54.5111388262962
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor58.4736721801812
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor56.8238138115725
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor44.8667413906039
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor49.1099773913793
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor116.009398902325
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor12.47623
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.59411
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor16.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor15.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.79762
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.07143
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.72619
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.09411
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-13.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.65476
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.61031
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.61031
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.15541
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor1.06304
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.06304
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.45273
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor1.06304
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.06304
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor38.69687
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor1.25931
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.43131
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor7.01654
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.43686
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor7.71784
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor45.71342
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor9.15469
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.84271
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.05997
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.06816
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.33412
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.06842
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.36752
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.55888
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.59924
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.36069
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.04008
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor485.68344142
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.476190476190476
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.848095181646947
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.53856458474648
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.136106853533381
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.476190476190476
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.714285714285714
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor0.952380952380952
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.151904818353053
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.275576820654133
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.026902545685974
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor10
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor10
RDKit1Dfr_ketoneNumber of ketonesConstitutional descriptor1
RDKit1Dfr_ketone_ToplissNumber of ketones excluding diaryl, a,b-unsat.Constitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.9
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor205.11
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.850305860018117
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.835638500935437
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.829884978731049
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.786025697865563
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.536369875895341
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.373756117576032
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.450909577980376
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.03688507366405
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.06132328408103
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.04591783434957
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.03729096316667
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.662951937518443
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.410569425908377
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.511090968115315
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.23270205295601
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.26411152154907
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.25644370942417
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.23803962459105
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.01357601724475
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.886579210949234
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.928009029230073
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.802777529878542
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.777421565521483
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.789690064921336
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.819136600654313
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.17827837240839
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.39839743843731
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.31518555323188
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.626883853535179
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.510832959007014
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.562575326749917
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.513401646061954
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.55944570837739
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.41911241209006
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2.01422447226136
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.379208921013996
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.109037476614084
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.252875531723778
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.34935755336092
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor7.59075310261649
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor10.3429341061302
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor9.7272605504906
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.65308503628204
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.42650941939583
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.50300934798194
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor8.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor10.2222222222222
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor13.0694444444444
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor3.58
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.298611111111111
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor13.8247323703144
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.426361454046639
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2280.75742586402
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor47.7572761562468
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.1631460257674
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor9532.29482017643
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor97.6334718228151
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor21.2030899288861
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2280.75742586402
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor47.7572761562468
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.1631460257674
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor2.57
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor1
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor21
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor490.639
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.180593278463649
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.21113144228885
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.9
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.22857638002889
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.97664809167397
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.79661385114414
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.05898408944543
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.15422218468352
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.96374599420733
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000344688592801
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor38700.8372013943
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.34
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.192872117400419
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.181520061728395
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.079555555555556
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.022970085470086
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.816917820154455
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor15.79607432211
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.95921588151942
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.635670079889812
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.11859932865006
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.120406202309701
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor13.44
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.22222222222222
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.45
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.082584194834569
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.093441752170151
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.142585247216646
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.121802238613962
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.108230601373576
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.92033995999192
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.85977308612522
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.21920539084909
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.65961574325856
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.99638453838217
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.74632127775369
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.63796638544526
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.53991968780375
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.4710149677465
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.01105152512695
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.58823277757845
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.31409762930802
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.37183918856624
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.47934225157634
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.86174498953749
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.80607183169797
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.40222212681299
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.95122977083461
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.68404007981157
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.72550630061885
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.80901422937333
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor168.188758658613
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor5.14567911361664
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.08893122669679
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.08602491865725
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor4.6182
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.08190476190476
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.146625713290339
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.17425540037418
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.17195399149242
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.154410279146226
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.054547950358138
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.069931389816421
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.020363831192151
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.090796796462264
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.086035708994499
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.082066622148334
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.098054124924946
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.050834110190349
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.005956512685991
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.024589086410632
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.31794789588028
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.342397630659311
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.339774096085097
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.291741287599544
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.102121615561091
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.049819482285163
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.043323648956138
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.134517829596565
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.13608368288981
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.127295992738953
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.159625917224813
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.046788743397492
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.098799337440529
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.013487968363422
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.377603988409452
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.440552410286487
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.421051408795735
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.460927796539531
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.124383223792586
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.210815681394936
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.031919737337204
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.28834085122668
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.25259495552928
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.40621405854036
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.666621640298395
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-2.76960498032858
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.895201575139168
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-2.78232815673033
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.7700743260267
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.295411445627818
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.823638545953361
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 descriptor3.18691358024691
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor13.8247323703144
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 descriptor6.82473237031438
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 descriptor5.77007432602671
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.990691015089164
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.7700743260267
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor13.8247323703144
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.181908401062282
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.29812421264802
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.972935528120713
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.990691015089164
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.2143
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor4.44149216336584
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor21.1966531740087
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.58921222810112
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.29675933846593
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor27.2859204133827
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor36.2627809531237
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor61.0972092265694
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor70.2719954373435
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor71.4148525802006
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor69.1291382944863
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.690077160493827
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.181908401062282
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor13.8247323703144
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.990691015089164
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.93691358024691
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.03337448559671
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.295411445627818
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.03337448559671
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.426361454046639
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.990691015089164
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.906
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.95
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.451
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor12.571
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.157
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.35
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor4.6182
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor88.116
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor490.639
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.98820399680769
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor3001.25634725232
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.1024356385766
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.15195631177011
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2722.38690607587
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.0449193326673
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor2605.35605090835
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor1.12067293983462
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor288
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor57
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor120
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor214
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor348
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor508
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor640
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor656
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor524
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.13053221288515
Pybel2DMRmolar refractivityMolecular property descriptor88.116
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.14216349321957
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.02968371570081
Pybel2DMWMolecular weightPaDEL Weight descriptor490.6364
PaDEL2DMWMolecular weightPaDEL Weight descriptor485.68344142
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor14.3638648873227
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor5.10594547390058
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor6.25190388316589
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor7.41034709782102
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor8.56769617358934
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor9.72716794793781
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor10.8859217669081
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor12.0453931996152
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor13.2044722567666
PaDEL2Dn4RingNumber of 4-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor21
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor25
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor25
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor24
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor24
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor24
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor10
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor2
PaDEL2DnF5RingNumber of 5-membered fused ringsRing Count descriptor4
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor4
PaDEL2DnF7RingNumber of 7-membered fused ringsRing Count descriptor8
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor4
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor4
PaDEL2DnFRingNumber of fused ringsRing Count descriptor26
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor11
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor21
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.867979488730535
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.908398950305676
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor10
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor10
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor9
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor8
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor28
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor6
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor6
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor11
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor6
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor6
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor116
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor10
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.398844319915041
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.400704670117948
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.372917834482111
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.369438369122251
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.428390164811097
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.401293834325913
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.380861019090537
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.346888565851666
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.346232798088519
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.348804962074269
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.359522798991184
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.330844273193147
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.346574324750061
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.357959381825181
RDKit3DPBFPlane of Best FitGeometrical descriptor0.840623048346113
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor29.2450337486467
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor19.8649436427326
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor92.8075191218601
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor23.201879780465
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.29583686600433
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor5.85507192220243
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.0943445622221
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.84418708645859
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.4249500174814
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.92157841964382
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor6.30809844150953
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.55250788703459
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.59714570188665
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.40522845803084
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor2635.41924298675
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2758.14360250138
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor3036.26903308647
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor646.310022783524
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-1172.497773057
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-103.723291337803
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor115.762486021951
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor210.009519084531
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor20.5016904841637
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.453223056950059
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.10614525139665
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.93098385080396
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor0.010802421703261
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor0.009817888152838
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.01081351254746
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.003898620969765
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor0.056767399840619
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor0.008118076080965
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.005802793513107
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor8.61757063832139
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor8.61690424338385
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor8.62675576879391
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.61746434230277
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor8.44009171535693
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor8.61599854840331
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.61638493258522
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.530590233097044
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.522596934421181
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.648958212259152
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.533392348603347
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.484488217100574
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.511951870636982
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.518330595308289
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor17.629701428098
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor17.433733409897
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor17.6477166149858
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor16.2633891486821
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor24.1083683145885
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor17.0958133832259
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor16.6383290578393
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor9.10343973052932
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor8.2195730439588
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor23.3546135830069
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor9.31982572683685
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor7.54889729944395
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor7.05976259727573
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor7.71451948848848
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor10.8990916058816
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor9.58138881683056
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor41.2804904468435
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor10.503190450601
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor12.7213987383335
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor7.94689777482251
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor8.49703205089128
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor17.0783285336364
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor15.541763454782
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor39.8372100843338
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor17.6169919144872
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor13.6132604217894
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor13.4955089031909
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor14.7216540252636
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor8.76509316891373
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor7.65620012192077
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor19.0150937107468
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor5.78157367444284
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor20.2102503584722
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor6.12925134354073
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor5.67038419832459
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.38434106135541
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.16908372032736
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor5.58911848208455
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor2.45983576882365
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor1.93050737866545
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.88264270024483
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor2.0542522961455
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor18.629385182492
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor15.7146252533955
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor88.7724566218202
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor18.8858062940507
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor17.5109357790229
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor12.1685964997508
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor13.8627105560304
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.18954866313394
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.81270817398453
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor10.2146903366464
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.95206415259269
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.94482092627313
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.35053943800234
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.47406372124744
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.645819124177041
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.534481335951634
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor2.46922478450102
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.454642935672733
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.3369901193495
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.392992730071472
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.385754088897829
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor3.70192056696808E-05
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor3.0638228330579E-05
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.000144602609972
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.67432722685441E-05
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor7.39986979160307E-05
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.25570433838879E-05
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.23882028830152E-05
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor4.10897411662985E-31
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor3.40082986931388E-31
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.63911846073728E-30
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor3.04434611963871E-31
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor7.91981884578519E-31
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor2.50709440425558E-31
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor2.51573992666661E-31
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor8.82722527195854E-79
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor7.30618205975199E-79
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.59369677998817E-78
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor6.70144464126976E-79
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.63900991709662E-78
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor5.39307386854477E-79
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor5.46981698435054E-79
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor3.67004024756555E-148
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor3.03774726070015E-148
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.52373027711584E-147
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor2.85217136567738E-148
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor6.55936953380258E-148
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.24516095824823E-148
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.30084742824872E-148
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor2.95282876233452E-239
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.44418054469483E-239
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.24924832823307E-238
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor2.34668304349027E-239
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor5.07684991988413E-239
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.80869873068824E-239
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor1.87221251356604E-239
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.928185568561091
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor6
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.161628845958038
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor6.47182647568494
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.125341811479032
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.84083505014306
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.071814431438909
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor22.72
Pybel1DsbondsNumber of single bondsConstitutional descriptor24
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor4.49102540378444
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.644337567297406
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor5.66212567297406
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor2.27451905283833
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.125
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.894337567297407
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor3.57286297108184
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor10.9475283374691
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor13.8247323703144
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor0.990691015089164
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor25.7384156378601
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor153.231946107784
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.27971028998438
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.450023962617771
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.636705770999331
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.696439668404063
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.718122549232344
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.674756787575781
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor116.009398902325
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor49.1099773913793
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.34633652683765
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.48974331183266
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor6.86111325187721
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.25715527694524
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.14185233726514
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.433891819317999
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.72058823529412
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.79453718407182
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor121.79264384869
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor43.3267324450143
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor23.5341317365269
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor16.0773502691896
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor9.15470053837925
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor11.5013883748663
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor14.3867513459481
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor13.2141016151377
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor11.3249455333813
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor8.67335637834735
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor5.88321232550904
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor106.296271588838
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor110.442081729583
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor84.4706810274303
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor109.236715091719
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor117.795253748345
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor114.60362170716
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor85.1186365164462
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor119.816796350246
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor368.716227623144
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor108.195686872468
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor111.64806441059
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor90.0249155646642
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor110.254412220675
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor118.610862560677
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor114.954867465656
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor90.5591127069224
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor18.0511206679761
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor39.6188270737248
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor78.5701115888538
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor74.9996049229014
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor212.850868010775
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor68.8547338884775
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor70.6550335275843
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor59.2547176291754
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor70.1656595345961
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor74.9227461532194
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor72.4474205911694
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor59.5457631987357
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.7411764705882
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.756395522772077
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.7055617309641
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor17.5579156011021
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.15217556535563
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.31657449574239
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.28690074117449
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.25021010574642
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.64813631241319
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.47404130788837
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.31233870032964
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor59.2301337707286
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor184.358113811572
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor53.590166186257
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.2576231585431
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor44.5928043071382
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor54.5111388262962
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor58.4736721801812
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor56.8238138115725
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor44.8667413906039
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.29921703449905
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.28481446512898
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.62724619335511
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.29493804602677
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.96614736507644
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.27269079698276
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.32028211166992
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.28453965183944
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.98287100292946
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.26632582844818
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.18056728912383
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.23014608174932
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.19021109748079
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.16310083345079
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.8736493813538
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.20015438014171
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.11339130611927
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.14935867391446
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.79242856849985
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.75476719150281
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.67419609296077
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.80622009094017
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.03725974350277
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.73565303087584
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.71712650000665
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.66050526643472
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.51379071003599
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.59299083278254
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.69823391724042
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5580529191332
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.24071845504025
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.17842130459877
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.44612174095739
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.26324206323637
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.16915615306389
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.1463655913212
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.96252848159426
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.87575128671467
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.31632307882915
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.93176077597054
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.10540231504663
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.77322745944575
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.90173736477682
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.81740741742658
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.27516236544307
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.88881568887937
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.72887405834942
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.77038787942766
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.93913376338755
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.95148442180701
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.81538918529756
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.93496838783459
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.99257317404619
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.95837428265029
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.68612839938699
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.70384971763531
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.55423622749618
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72255633086176
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.689053404106
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.73138595810549
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1613374229654
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.18984802388936
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.987734390150465
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.25192066887703
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.04785946833573
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.25157822610454
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.636260307238588
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.665783570815035
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.364861918226379
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.626371554413659
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.719316113307609
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.68237156691573
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.082210483302554
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.141328914073415
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.254757607761504
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.267197186753346
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.095844370004811
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.264572510181692
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.024758602497984
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.02679745798722
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.505339419645393
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.042147158320523
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.004361707804159
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.055509698791173
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.442728060725025
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.362303574853413
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.12884014522525
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.348720778933089
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.3113240278014
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.255480300965461
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.473048489038385
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.396856655108738
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.27726506764202
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.499169130616718
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.457719451731386
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.355202861654185
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor12.0451465644226
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.93182563272433
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.68697535633982
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.71357206670431
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.71199650704767
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.82979373751242
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor9.84961197956681
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor9.55994034724295
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor11.9136832675457
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor23.9854333576111
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor6.64435013717421
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor33.3734567901235
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor21.6233580297171
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor0.990691015089164
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor13.8925560359359
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor222.600534324672
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor438.56378878774
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor5.10161554291116
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor1.05035846194855
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.20221223819452
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.63769170671283
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor715.03015455207
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.6133351336725
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor371.868552003116
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor875.36104261535
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor8.68937058378639
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.79876103923289
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.20902470428026
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.66586459938062
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor1179.95020026863
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.1606878087983
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor544.842121388638
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1965.99618305438
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor13.0868201965524
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.77126147212757
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.45220267990975
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.64960447869563
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1656.44521492953
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor53.1328005005872
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor766.597082158056
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor4040.51085480454
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor18.847791851179
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor4.08795604339813
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor13.1334925247909
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.79955436153893
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor2229.35865717715
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor69.4278612794161
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor983.397189571791
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor5708.84906653834
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor23.1971299777732
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor5.1965743405126
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor20.9253349238072
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.95059582423926
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor2722.14741747027
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor84.4622828615827
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1174.66762238655
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor3772.66759212628
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor11.6297485648035
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor4.25715475158104
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor62.6583540790187
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.65180429934537
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2196.65367832216
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.32200463733317
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor707.344704870387
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.13685988556968
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor25.8001039806067
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor41.5096099251534
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor58.728890874027
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor64.238665878354
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor66.238665878354
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor62.238665878354
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.63247904278903
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor17.07
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.19907829167162
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor3401
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.23297179059344
RDKit2DTPSATopological polar surface areaMolecular property descriptor17.07
Pybel2DTPSATopological polar surface areaMolecular property descriptor17.07
PaDEL2DTPSATopological polar surface areaMolecular property descriptor54.727803935088
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.99452224750176
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor12.2403194709254
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.84366676693878
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.92632286639493
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor133.562712687027
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 descriptor277.998457159561
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.39231742277876
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor4.87904179100509
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.727660995228127
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor6.60338510830643
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor2.77818647002382
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.125
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.941946709513841
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor3.8288669112706
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor11.9094017918518
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor38.7144058381855
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.005122975310819
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.032342082586153
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.045506229325981
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.054011018321275
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.036253913626357
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.046065352567579
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.156794270731514
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.02839667965728
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.033358127385543
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.000243951205277
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.001540099170769
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.002166963301237
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.002571953253394
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00172637683935
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.002193588217504
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.007466393844358
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.001352222840823
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.001588482256454
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-11.0754417759689
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-7.20591066363665
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-6.48880271367931
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-6.12899114151497
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-6.96613667694532
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-6.4631577837812
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.89092349191448
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-7.47911441366449
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-7.14095305684743
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor36.5938707652255
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor56.5773367929802
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor37.7542306328357
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor16.7471824807407
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor9.37359124037034
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor12.0342352212828
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor15.305886393855
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor13.9175111129126
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor11.7746891224564
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor8.83083144449566
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor5.95126964796952
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor20.108407772707
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor44.4492655400096
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor89.2619217666252
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor448.874600573275
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor451.083855110551
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor390.780639696378
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor382.470321068608
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor516.843142115886
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor626.078229512079
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor311.397459160951
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor425.478259433917
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor510.90196451132
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor21.3749809796798
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor21.4801835766929
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor18.6086018903037
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.2128724318385
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor24.6115781959946
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor29.8132490243847
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor14.8284504362358
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.2608694968532
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor24.3286649767295
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.8241614816832
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor12.8344718328299
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.5331073953922
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.4879672223852
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13.1202527994522
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13.5228981941845
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.0562472099171
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.711749090346
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.0959732152061
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor34.5485233130368
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor-1.93691358024691
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor65.6682590073066
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.01349048878811
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.690077160493827
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor33.4285762309349
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor34.5557441161038
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor492.535100528764
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-893.528319482384
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-79.0446688513605
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor604
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor72
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor88.2194081483072
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor160.04248108178
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor15.62377470202
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor42.4744391205671
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02259233907462
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor28.0838003680759
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.55289551658546
PaDEL2DXLogPXLogPXLogP descriptor3.726
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor164
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor118.906380644402
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor113.300594627718
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor98.881154676487
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor88.1805218881787
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor86.8134833608765
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor89.9959231843708
Download
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.