Chloroprene

Chloroprene



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5830009
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor159.992511229815
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor183.8839304
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.8131064524245
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.15886297820454
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor235.345728756506
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.52800644444445
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.557245658167
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor102.124194777778
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.95278017222222
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.3973479652492
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor256.247743884433
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.52570433333333
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor152.849842556992
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor101.231899833333
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.7024576391415
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.6440329218107
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor210.134400525189
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.76079616666667
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor161.440044582689
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor61.6518699166667
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.43727279830817
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.45061728395062
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor158.070560207776
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.490232
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor166.875581212535
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor15.24096
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.03132756621225
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.08641975308642
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor96.4295228071761
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.005427716764166
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.06498529
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.22987781889425
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor105.50123884
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.32617862821225
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.594910836762688
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor59.4019482021235
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.003708442715255
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.8677777777768E-06
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.199452899802247
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.10782641777777
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.022560390468028
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.327224677809954
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-5.945706995763
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.001580666988569
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00394146
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.285565284071999
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor13.53070966
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.032375038
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.043800741756846
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.84699359862585
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor8.96580283339431E-05
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.023732123333333
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.19092701702925
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-44.3994673233333
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.132573987904083
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.115318803027994
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-21.1800678589376
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.003219644291833
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.022162715
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.327890553170626
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-49.16398364
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.180868092606125
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.291710105166895
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-30.9988181889364
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.002987663687074
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.02247001
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.996679760582245
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor61.55030116
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.30537062821225
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.361483005639384
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor59.1222646466203
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.38338217810619
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.52579844824181
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.7837
PaDEL2DALogp2Square of AlogPALOGP descriptor3.18158569
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor2.46391990928987
PaDEL2DAMRMolar refractivityALOGP descriptor25.0106
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.800797784
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.69572973128268
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor12.553965
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor3.14606925767235
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.856891410075235
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.567513902507416
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.450523785145304
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.408248290463863
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.294868811592679
Pybel1DatomsNumber of atomsConstitutional descriptor10
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor75.830009
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1599.92511229815
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1838.839304
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor18.131064524245
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor31.5886297820454
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2353.45728756506
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor67.752058
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1292.0152109235
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor919.117753
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor17.57502155
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor30.5761316872428
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2306.2296949599
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor90.308452
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1834.1981106839
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1214.782798
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor20.429491669698
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor31.7283950617284
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2521.61280630226
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor93.129554
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1937.28053499227
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor739.822439
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor17.247273579698
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor29.4074074074074
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1896.84672249331
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor59.921856
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1335.00464970028
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor121.92768
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor8.250620529698
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor16.6913580246914
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor771.436182457409
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor26.873856
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor739.670608096996
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor4.064256
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.778451619396
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor4
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor124.334977723721
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.054277167641663
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.6498529
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor12.2987781889425
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1055.0123884
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.2617862821225
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.94910836762688
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor594.019482021235
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.033375984437297
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.68099999999912E-05
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1.79507609822023
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-9.97043775999995
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.20304351421225
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-2.94502210028959
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-53.511362961867
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.018968003862826
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.04729752
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-3.42678340886398
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor162.36851592
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.388500456
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.525608901082152
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor22.1639231835102
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.001075896340007
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.28478548
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-2.291124204351
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-532.79360788
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-1.590887854849
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.38382563633592
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-254.160814307251
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.025757154334663
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.17730172
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-2.62312442536501
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-393.31186912
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.446944740849
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-2.33368084133516
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-247.990545511491
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.011950654748295
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.08988004
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor3.98671904232898
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor246.20120464
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.221482512849
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.44593202255754
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor236.489058586481
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor3.24371705619308
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.27493743755606
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.725091450118081
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.404355881291448
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.284116747171622
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.187896296120272
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.20480541788644
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.140680261364362
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.282572625390616
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.92400260200926
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor5.39506213669092
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9688528549714
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.79
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor54.6682905003984
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.393406835999197
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.56684573178993
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.729000706734817
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.786813671998395
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.594763158440569
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.152849166061341
Pybel1DbondsNumber of bondsConstitutional descriptor9
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.886035
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.28445705037617
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.86952830457195
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.6254572505904
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.27005561002966
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.23945905215656
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.61742352516579
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.650987856538071
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.13646698868649
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.221489242278452
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.375792592240544
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.96096404744368
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.36096404744368
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.8
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.6
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.26438561897747
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.79315685693242
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.77728
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor24.65
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.55978130222715
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 descriptor2.25960219478738
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.37654320987654
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.61192612812906
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.18089325787721
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.21254024831839
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-7.79196790398962
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor164.006071261678
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor35.1442320552641
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.50658883211883
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.54172644437402
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.05133696904528
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.535804938272749
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.618472433885222
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.959130708869533
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.342933669334831
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.57010514266976
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.578800651179763
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.299966612778538
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.440807219931664
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.413865881685176
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.114815535051466
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.439209558149609
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.357584784225653
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.374419043791536
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.357597372881719
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.583169144022739
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.579587812558659
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.10694701395621
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.430397020833953
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.578898905223419
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.58850674940272
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.393772983385019
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor19
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.925926326401716
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor7.46049963707792
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor7.46049963707792
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.47132951183701
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.58606146317058
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor4.82484893670005
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.43597234675606
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.3191599865909
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.65738539625965
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.84447512335928
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.0322863521136
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor13.157871367197
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.6009398902325
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor2.71429
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.54286
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor5.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor3
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor2.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.05
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.04286
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor0.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor0.15
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.15092
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.07673
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.07419
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.06582
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.56857
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.83714
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.41765
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.49184
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.83714
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor1.89597
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.14395
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.14395
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor2.53653
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.29212
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor0.97793
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor4.43249
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.27005
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.37919
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02879
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02879
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.50731
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.25842
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.19559
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.64847
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.63158
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.18421
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor88.00797784
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.508243456387561
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.176369671670662
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.046037046542293
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.8
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.491756543612439
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.170648414748479
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.028324128398781
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor2
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor4.01
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.50403419833951
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.500129336962257
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.22977822294338
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.547252704658383
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.811245888985906
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.68024523405095
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.950417575361223
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.574062687716906
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.695452386224637
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.17790443271104
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.648749311880592
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.754043774845295
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.836849669887093
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.857141438928248
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.02805724053744
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.72486419618963
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.958732865909452
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.6753846601087
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.3981918165648
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.629347383307585
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.25206154587072
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.52962433330398
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.43187962229606
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.03654355125796
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.52313974927538
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.48399498777572
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.53542853190067
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.39197575052018
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000314602365084
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.52849071085409
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.43600321594727
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.60898880571331
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.444444444444445
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor3.62825788751715
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.905521262002743
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor368.280926344401
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor19.190646845388
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor7.16791877919504
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor583.090262370215
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor24.1472620056646
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor8.35433583784041
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor419.155493069566
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor20.4732873049143
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor7.48384965049997
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.23
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor5
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor5
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor83.497
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.432831790123457
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.122192215363512
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.36096404744368
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.96096404744368
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.52192809488736
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.72192809488736
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.05754247590989
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor0.528771237954945
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.008429746684574
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor9.65148445440323
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.375
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.486111111111111
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor4.77
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.03525198938992
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor3.77
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.587057721906948
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.616962120596787
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor5
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.25
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.499999998618653
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.513039863063147
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.626185394944172
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.621838956232129
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.523767161318788
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.9844008593302
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.20646941141441
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.15684006210394
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.36812561819009
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.078654490597
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.10204680527668
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.21144252396689
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.13368891075112
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.09958897990135
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.14237487635618
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.13833898629363
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.02189747149518
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.04566992096707
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.02871198261061
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.52817347020117E-09
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.42626589616133E-09
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.03824121417051E-09
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.46494969224513E-09
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.4198894419415E-09
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor4.45625181200171E-09
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.41234647325976E-09
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor36.7581375335325
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.88117472565158
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.2720470934222
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.03068431278624
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor1.9249
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.9532
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.683241752727095
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.87415471682408E-05
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.16217293843186
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.010500601035196
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.069165753107979
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.550039867470905
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.100092794524716
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.291221347253116
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.060651572071156
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.232189962031141
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.128251666129914
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.09925554650053
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.073625725151008
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.031093148533466
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.016518553238788
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.365192235555666
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.155240637806533
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.420843089725877
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.406445966833287
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.193842162391126
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.356555104672147
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.593185759634498
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.341042026587863
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.266604168424977
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.466003851524062
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.554506264243747
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.490342564197161
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.52184851048081
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.550445761429248
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.345770712110385
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.810389247834662
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.583408326165205
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.936206733978721
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.607625518483505
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.995291677058274
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.14969135802469
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.097607518949098
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor3.62825788751715
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 descriptor0.484567901234568
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.17592592592593
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 descriptor0.628257887517147
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.03858024691358
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.79492455418381
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.1820987654321
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.14969135802469
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.432831790123457
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.419478737997257
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.432831790123457
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.032778957477453
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3.62825788751715
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7086
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.333333333333333
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor1.4142135623731
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1.4142135623731
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.20246913580247
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.54497275449102
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor18.4655687878263
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor25.6655687878263
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor28.429357390492
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor26.432487403292
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor18.4598599755624
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor0.532908889812622
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.490740740740741
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.032778957477453
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor3.50154320987654
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.79492455418381
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.1820987654321
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.490740740740741
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.419478737997257
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.419478737997257
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.419478737997257
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.097607518949098
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.1820987654321
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.12
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.124
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.429
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor2.38
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.34
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.79
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.9249
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor25.19
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor88.537
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.19658063176245
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor230.727936060064
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.64799708106442
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.54321681725812
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor140.005063547224
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.54321682148581
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor90.7228728963878
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.730177544910179
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor4
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor2
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.955294117647059
Pybel2DMRmolar refractivityMolecular property descriptor25.19
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.998506919155135
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.644542540199471
PaDEL2DMWMolecular weightPaDEL Weight descriptor88.00797784
Pybel2DMWMolecular weightPaDEL Weight descriptor88.5355
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor7.67089483136212
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor2.83321334405622
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor3.36729582998647
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.00733318523247
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor4.57471097850338
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor5.22035582507832
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor5.79605775076537
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor6.44413125670044
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor7.02197642307216
PaDEL2DnAtomNumber of atomsAtom Count descriptor10
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor4
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor5
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor4
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor4
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor9
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor7
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor7
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor2
PaDEL2DnCNumber of carbon atomsAtom Count descriptor4
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor1
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor2
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor5
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor2
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor5
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.37770416740648
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.622295833566805
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor28
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor1
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.724705147937966
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.744641413731191
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.653743420889211
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.675359908708765
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.750790263296114
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.747892637488086
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.682511440879192
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.275294850962453
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.255358585240893
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.346256578189891
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.324640090017887
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.249209735626009
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.252107361437527
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.317488557759038
RDKit3DPBFPlane of Best FitGeometrical descriptor3.05881090189712E-05
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor30.8348313642634
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor5.0322863521136
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.94591014905531
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.07944154167984
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor1.94591014905531
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor73.8214156192343
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor121.626297330245
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor195.447712759252
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor240.203654474368
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-83.3550125265797
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-21.7578144522788
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor232.411686570378
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor80.6510587350979
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor13.3864176029853
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.429845790609349
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.6
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.52995923854818
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.25332409142617
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor2.8828869456433
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.200358825149948
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.953166573586807
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.14896521494489
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor2.38720100251769
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.646739935371548
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor0.943514074097877
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor0.94307495398308
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor0.950095549701296
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor0.943662385204868
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor0.594061175359719
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor0.94247741872166
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor0.942822814955705
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.7190279234768
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor2.26368533119491
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.140748244691121
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.683609408814227
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.664720205675553
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.83225997565568
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.456948756009795
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor2.68754047919198
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor3.16249175772532
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor2.03881365655302
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor2.02796427348496
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor1.85861501277648
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor2.75246469656385
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.91480715715708
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor0.794682131721768
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.17257123265085
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.276342474284101
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.263324843816635
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.194374752718925
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor0.831744061342329
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.170146661247024
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.54434854291057
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.96461159925616
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.163749475261059
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.66472433435273
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor0.522881534355634
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.62059263264983
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.454316507340542
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor0.977018262768539
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor1.24959571822551
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.087453884691288
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.413296534817898
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor0.530073124130019
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor1.03409262748451
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.280225000599275
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor1.12296241974977
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor1.45563493277345
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.095708147293708
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.461983791577983
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor0.591697938797901
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor1.19267595676055
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.311292546371
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.324929186444538
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.531861014702749
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.002568540965045
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.058139252654749
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.062443465961559
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.364686572202144
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.02676599177016
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.821516613605779
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.34470143985412
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.006493968120759
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.146992962797298
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.157875201672397
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.922035031989483
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.067672154694051
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.97056222836428E-10
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor3.22551951100912E-10
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor1.55770048700571E-12
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor3.52590289138948E-11
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor3.78693387399109E-11
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.21167457501841E-10
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.62324400679878E-11
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor9.1167461475741E-42
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.49227678033426E-41
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor7.20665387246953E-44
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.63124823662525E-42
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.75201342590862E-42
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.02322450777024E-41
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor7.50988897104741E-43
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor8.13514831690664E-95
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.33160370392955E-94
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor6.43071521046459E-97
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.45561213746968E-95
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.56337456832347E-95
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor9.1305417497225E-95
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor6.70130106005296E-96
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.40012558955497E-169
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor2.29179893025832E-169
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.10677870575512E-171
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.50522759112161E-170
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.69069555206521E-170
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.5714409439492E-169
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.15334874448358E-170
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor4.64776772528092E-266
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor7.60770975143281E-266
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.67399209471763E-268
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor8.31619393957312E-267
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor8.9318615692329E-267
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor5.21645526369783E-266
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor3.8285830289752E-267
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.37766396893905
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor27.0197936851784
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.25
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.5
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.187073339937358
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor8.41298209899397
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor9.532
Pybel1DsbondsNumber of single bondsConstitutional descriptor7
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.408248290463863
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor7.12980109739369
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.79492455418381
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor1.1820987654321
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.852310528120713
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.419478737997257
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.27178926611797
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor75.4497275449102
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.409691001300806
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.590308998699194
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.759176003468815
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.819382002601611
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.619382002601611
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.159176003468815
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor11.6009398902325
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor24.2661778261445
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.209784172661868
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.131660912595439
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.661184767277859
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.23394495412844
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.06531600407747
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.083288629737607
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.647058823529414
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor11.6009398902325
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor24.2661778261445
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor7.30177544910179
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor4.28445705037617
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.27005561002966
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor1.80209514058122
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor0.816496580927726
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.7107047444394
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.0210564801878
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor8.93743675489267
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.614885419067
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.7034970861696
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.213591964193
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.99223863595853
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor14.9185885418269
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor14.9185885418269
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.8365752480365
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.1000530277451
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor9.33414761525938
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.7552523915441
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.0643074837232
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.2635651420355
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.38047393007618
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor0.408248290463863
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor11.321988793882
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor11.321988793882
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.58786594951447
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.75310902527136
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor7.75382634329495
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.53835770754873
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor17.0169750161678
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.85974829772456
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.77763838123772
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor9.55294117647059
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor1.93797615510317E-09
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor2.98371770836537
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor2.98371770836537
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.1673150496073
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.22001060554902
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor1.86682952305188
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.15105047830882
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.21286149674463
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.25271302840711
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.87609478601524
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor7.45929427091343
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor7.45929427091343
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.46024445855061
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.57635869639164
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor4.79931076108526
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.42441518659774
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.3190905410461
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.64844029696529
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.81964872974397
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.56569361235008
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.595442503122
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.83265271575696
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.51149403750139
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.43749964109044
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.48589836733816
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.89967816716169
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97667899985429
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.94924404712218
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.76837920962455
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor2.83521110870617
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.73237389695003
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.89837353266067
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.00562850823231
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.38587577937046
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72516658267968
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.52385282318625
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.60416904877601
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55491506577715
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.67390190162373
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.1794081230605
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.25349564719785
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06030448538452
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.14891398133907
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.248154698340783
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.413793103448276
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.413793103448275
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.524673003888331
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.635613866133603
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.235885406138166
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.00281571098192
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.114808222027373
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.126257861607218
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.256867921349667
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.457036566692033
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.23152250880156
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.272637296146543
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.331000405802627
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55476126606095
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.52516081167317
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.69535176736325
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.64740996879018
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.72756022718089
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.68169119586738
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.917597639438077
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.844414573144615
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.23971665743674
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.11226744746606
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06127424091331
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.1698743165518
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.126257861607218
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.256867921349667
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.457036566692033
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.23152250880156
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.272637296146543
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.331000405802627
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.524673003888331
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.635613866133603
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.235885406138166
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.00281571098192
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.114808222027373
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.413793103448275
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.248154698340783
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.413793103448276
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55491506577715
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.67390190162373
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.1794081230605
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.25349564719785
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06030448538452
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.14891398133907
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.89837353266067
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.00562850823231
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.38587577937046
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72516658267968
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.52385282318625
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.60416904877601
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor6.83410873881384
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.19722457733622
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.2188758248682
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.39444915467244
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor5.60947179518496
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.905521262002743
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor9.98506919155135
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor11.0123456790123
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor6.44542540199471
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor10.1068244170096
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.59506159351222
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor178.732764437984
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor155.61981255765
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.6538216172502
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.547581941407317
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.29634005581338
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2551113448343
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor352.684532768371
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.0187651159989
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor337.266219556833
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor264.516566548394
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.1063880041397
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.855562685403485
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.19366768974498
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.23028263024584
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor513.780373997873
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor24.4677734365314
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor503.331321501754
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor202.545797341725
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.65193560254303
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.990300620578944
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor7.98646057396718
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.12921377524714
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor516.515550241843
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.5417327600901
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor629.66467341652
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor58.58047670876
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.03831658298003
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.881349915270822
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.45630875979055
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.81855060946954
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor383.025160871271
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor33.2682920921987
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor915.669781150316
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor5.03131577937573
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.20162108280665
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.507061303036103
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor4.95177053746194
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.95177053746194
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor153.919569867077
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.11808977460949
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor472.615341044746
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.30605839574202
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor13.6096404744368
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor19.6096404744368
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor25.2192809488736
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor27.2192809488736
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor20.5754247590989
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor5.28771237954945
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.29921494149837
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.50646460894868
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor15
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.2188758248682
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.10055196651207
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor7.18387071506245
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.1477167307
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.24015451098984
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor55.935969424757
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 descriptor87.6785475731001
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.231455024943138
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.50147196803623
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.060810163219641
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.060810163219641
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.038961235845142
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.021794779813815
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.112416644561979
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.043959249916557
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.203004242841726
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.010393727931684
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.11061869826951
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.012162032643928
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.012162032643928
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.007792247169028
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.004358955962763
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.022483328912396
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.008791849983311
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.040600848568345
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.002078745586337
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.022123739653902
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-1.39999917288081
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.39999917288081
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.62259403991985
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.91304239797181
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.09277163459708
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.56224610622748
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.797264199730305
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.28327636912737
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.10083307103599
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.83185685958996
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor5.76313485827422
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.20219435226765
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.6254572505904
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.61742352516579
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.13646698868649
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.375792592240544
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.163663417676994
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.3759547715652
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor12.3759547715652
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.9628425602043
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.3124583876347
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor10.2674565946813
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.8771776548071
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor195.891944740537
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.598268003784
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.2724974904628
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.47519095431304
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.47519095431304
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.19256851204086
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.26249167752695
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.05349131893626
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.17543553096141
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor39.1783889481075
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.3196536007568
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.05449949809256
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor1.25787772936819
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor1.25787772936819
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.19725580278768
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.21295231528908
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1.164489669696
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.19333340052438
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.63878160243165
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.22542788847292
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.16473508873938
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor7.2466212380897
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor5.14969135802469
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.490740740740741
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.48765432098765
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor6.64969135802469
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor7.3914338013479
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor5.51509195858372
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor113.523932079598
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-39.3948576730386
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-10.2830768977521
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor18
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor2
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor109.841328511244
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor38.1169276297082
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor6.32662632080227
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor8.69680193208217
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.73936038641643
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2.31305252958514
PaDEL2DXLogPXLogPXLogP descriptor1.689
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor16
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor20.8377874722272
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor17.706218902903
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor16.0671829503467
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor17.3959541883017
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor13.4096404744368
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor2.11508495181978
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.