Methimazole

Methimazole



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.66307453846154
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor165.1148668712
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor154.106812769231
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.89640595608415
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.51601245119764
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor227.998127445609
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.95238969230769
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor155.768975139523
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor111.167820153846
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.77831491153846
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.01234567901235
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor245.535062710142
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.94355352380952
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor166.777608631802
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor101.425207190476
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.51785606926414
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.61904761904762
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor206.121186330324
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.51358771428572
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor155.966062951897
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor79.309373047619
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.68160407189038
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.13844797178131
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor183.779588529921
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.38948705882353
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor164.859221482503
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor15.7964272941177
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.13029932761153
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.64596949891068
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor96.4652831254781
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 descriptor0.012813982280207
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.045049917159763
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.94358767495916
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor76.9832887692308
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.422841914341172
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.274551342927411
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor54.1724209910267
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00695719146308
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.007247526627219
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.935818887570412
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.293719076923088
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.036005372130178
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.020344802396084
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-5.58510085692817
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.001214133793633
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003681690898845
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.130499481575143
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor10.6573825238095
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.02707148545251
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.005892132910177
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor8.15945612325052
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.001201434863607
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.008855342068188
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.087159057519545
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-8.58004657142857
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.008051531801406
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.077217698062902
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-12.6459970360287
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.001086284244368
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.015262297250261
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.536365391928427
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-53.5555432941176
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.263282784722294
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.073985266544342
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-31.3341171815552
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.004225459803732
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.028249852071006
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.679951332162605
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor60.4350759999999
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.299330951346752
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.247159113968231
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor57.8971543255287
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor5
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.9480892649835
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.0863897247218
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.2005
PaDEL2DALogp2Square of AlogPALOGP descriptor0.04020025
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor3.49155373268464
PaDEL2DAMRMolar refractivityALOGP descriptor32.4322
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.77116686092308
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.82195643183117
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor16.140758
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor4.98332774014218
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.753717268848414
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.472075778948616
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.320607936463147
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.229033641377785
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.147870808309554
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.117851130197758
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.117851130197758
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.323123790710124
Pybel1DatomsNumber of atomsConstitutional descriptor13
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor99.619969
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2146.49326932559
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2003.388566
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor24.653277429094
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor32.7081618655693
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2963.97565679291
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor103.381066
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2024.9966768138
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1445.181662
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor23.11809385
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor39.1604938271605
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3191.95581523184
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor166.814624
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3502.32978126785
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2129.929351
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor31.874977454547
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor55
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor4328.54491293681
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor157.785342
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3275.28732198983
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1665.496834
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor35.313685509698
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor44.9074074074074
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor3859.37135912835
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor125.62128
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2802.60676520255
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor268.539264
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor19.215088569396
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor27.9814814814815
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1639.90981313313
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor40.310784
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1109.50591214549
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6.096384
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.667677429094
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor6
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor186.502466585582
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.166581769642696
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.585648923076923
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor25.2666397744691
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1000.782754
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor5.49694488643523
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.56916745805635
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor704.241472883347
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.090443489020044
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.094217846153845
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-12.1656455384154
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3.81834800000015
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.468069837692307
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.264482431149097
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-72.6063111400662
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.025496809666303
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.077315508875741
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2.74048911307801
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor223.805033
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.568501194502704
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.123734791113708
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor171.348578588261
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.02523013213574
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.185962183431953
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.83034020791045
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-180.180978
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.169082167829527
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.62157165932095
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-265.565937756603
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.018466832154261
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.259459053254438
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-9.11821166278325
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-910.444236
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-4.47580734027899
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-1.2577495312538
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-532.679992086438
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.025352758822393
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.169499112426034
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4.07970799297563
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor362.610456
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.79598570808051
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.48295468380938
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor347.382925953172
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor5.14122905480745
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.78223733477226
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.689522715038685
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.344771455231577
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.195870162256694
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.123113043113951
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.057641498371696
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.04145567304188
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.045643546458764
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.39182921128428
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.195879768809378
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.248415231029772
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor9.65125350003269
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor6.37699567490452
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720713126717
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor197.454753541714
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.444893270148544
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.774781570991961
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.81415972865501
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.853537886318058
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.853537886318058
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.853537886318058
Pybel1DbondsNumber of bondsConstitutional descriptor13
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor10.339242
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.27602088193889
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.01016242434307
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.8266590052708
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.30453045264031
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.00515189615718
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.41340018662104
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 descriptor1.37613312924326
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.76283146031025
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 descriptor0.825295859767755
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.23113043113951
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.389874041656264
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.518773485345259
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.96229038494823
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.673452884781805
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.519606730935651
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.365760577089497
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.365760577089497
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.365760577089497
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.36322
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor28.0187
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.04071440151621
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 descriptor1.58127572016461
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 descriptor2.94675925925926
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.12269449988925
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.12012588568895
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.03263683194843
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor29.1876210466454
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor278.747357711431
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor39.9878821541283
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.05943665206322
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.09633968445718
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.781074295598111
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.542325186876847
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.626735235965703
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.999704023545035
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.618378157155532
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.564103509488373
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.579956186192744
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.272181984663632
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.362709899197569
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.321609814310799
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.118395000455588
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.367839275570111
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.351573145082395
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.362537582298864
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.481381321768599
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.135679315441795
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.174349449612752
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.002026861688326
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.046419399222785
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.143759997492448
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.153845915965572
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.027510989165881
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor36
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.939014946811188
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor11.7171264347813
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor22.7260514079306
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.96401466345828
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.3621713505554
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor8.53959310601876
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.3154894316101
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.220198100483
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.8110889097365
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.5368166051856
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.77106577059016
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.0084587736947
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.98397852094721
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.2178734430467
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.63333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.51905
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor7.75
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 descriptor4.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.10714
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.42857
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.67857
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.01905
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-1.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.25
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.1641
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.03966
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.12444
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.06905
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.10535
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.59744
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.85238
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.55778
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.78333
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor3.24154
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.10948
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.19548
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor3.69006
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.77992
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.5246
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor6.93161
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.30452
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.46308
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01564
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02793
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.52715
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.25427
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.2178
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.60894
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.36697
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.24771
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor114.025169192
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.384615384615385
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.472668686532412
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.246751266915592
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.03425287714343
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.85714285714286
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.57142857142857
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.71428571428571
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.527331313467588
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.275287264398608
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.040636497383726
RDKit1Dfr_Ar_NNumber of aromatic nitrogensConstitutional descriptor2
RDKit1Dfr_Ar_NHNumber of aromatic aminesConstitutional descriptor1
RDKit1Dfr_aryl_methylNumber of aryl methyl sites for hydroxylationConstitutional descriptor1
RDKit1Dfr_imidazoleNumber of imidazole ringsConstitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1Dfr_NhpyrroleNumber of H-pyrrole nitrogensConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.25
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor7.03
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.69053211224859
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.20499469621863
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.50900169890237
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.551654279790492
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.701692407335095
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.09175166297117
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.894561718596134
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.23339840687549
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.18092690719032
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.933206892961013
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.567819448769484
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.628600531151917
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.998382430577552
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.65254133336944
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.830090331070534
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.874177553622682
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.915179299770429
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.11103890585229
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.0643866309094
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.06432266920072
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.20794636664787
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.681146809211419
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.12811031012263
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.15099222746523
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor2.09249817150979
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.96030990007978
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.2053188991783
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.60590917399334
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.185053881217971
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.37755852129942
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.27315145081922
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.642929941403564
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.11111111111111
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.444444444444445
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor3.10943930041152
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.859825102880658
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor644.510869798707
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor25.3872186306162
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.63793799117805
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1077.80366647424
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor32.8299202934494
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor10.252896001761
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor708.960871658181
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor26.62631915339
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.91676707756934
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.57
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor7
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor7
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor108.125
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.506712962962963
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.162551440329218
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.25
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.73814933319287
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.02698683335929
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.18083298720544
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.33467914105159
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.33467914105159
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.33467914105159
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.005723762366819
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor49.5403982086113
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.214285714285714
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.123456790123457
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.088888888888889
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.42663139329806
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor4.58552099533437
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.49951955184627
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.718397288048679
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.46164452023934
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.481168703545419
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor5.14285714285714
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor1.85185185185185
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.96
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.49462153475473
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.476592924452036
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.460823682959968
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.460071418001037
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.479717825690988
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.82977505470359
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.04191950940609
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.59802149333051
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.16159239836047
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.88673536762058
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.92709048331175
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.99649586976594
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.56913823996334
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.47768056176549
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.32263665461313
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.09770101579908
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.54391477552219
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.5676791581299
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.79570754962675
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.115433285936631
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.130853258231736
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.014108671056156
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.067518678354209
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.118821016338892
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.122918492877876
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.051978917488162
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor46.7939053696546
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.07903600823045
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.12795349851248
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.12795349851248
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor1.0827
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.977846153846154
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.54293749678634
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.160877690440951
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.481490441428158
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.003815361510516
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.08515090606918
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.07410199556541
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.103098601737834
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.094750700218218
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.081724698533589
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.067143604199839
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.138437610216377
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.064022710460692
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.021460950973146
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.150620112115759
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.093759678867544
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.196567333004942
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.044844417693365
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.111453364861413
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.019041470413242
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.281250483933411
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.233439761500108
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.084773353093064
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.33878635550284
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.275966656322667
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.695677518463241
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.622650630868781
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.269476979261771
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.578414562397819
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.329753835406725
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.627078890529844
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.349843406049018
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.785041493630693
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.707902743778695
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.900229120473023
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.06875700340435
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor4.79398148148148
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.337409241287017
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 descriptor0.436471193415638
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 descriptor0.902777777777777
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 descriptor0.609439300411523
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 descriptor1.12731481481481
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptor0.859825102880658
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.02546296296296
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.35648148148148
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor4.79398148148148
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3.10943930041152
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.456301440329218
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.960955811063693
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.506712962962963
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.506712962962963
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.456301440329218
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.176342495590019
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.04976851851852
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.10943930041152
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor2.1059670781893
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.02546296296296
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.8407
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor0.816496580927726
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor0.5
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor1
PaDEL2DMDEN.23Molecular distance edge between all secondary and tertiary nitrogens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.92328042328042
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.64901280515891
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor21.7158444196759
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor30.0873477102162
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor31.93350155637
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor32.0885515612931
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor32.0885515612931
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor32.0885515612931
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.763888888888889
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.176342495590019
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptor0.859825102880658
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.95601851851852
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.35648148148148
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.763888888888889
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.1059670781893
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.456301440329218
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.960955811063693
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.494560185185185
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.494560185185185
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.456301440329218
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.337409241287017
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.04976851851852
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.10943930041152
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor2.1059670781893
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.35648148148148
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.324
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.365
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.355
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.182
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.935
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.609
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.57
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.08269
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor30.5977
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor114.173
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.6053987031922
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor379.42589904796
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.60586816103301
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.59219968480667
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor236.274625934352
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.61420454537139
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor146.372172356875
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.726888899124827
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor9
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor10
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor9
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor4
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.96711915535445
Pybel2DMRmolar refractivityMolecular property descriptor30.8787
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.00512633760995
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.640651176627159
Pybel2DMWMolecular weightPaDEL Weight descriptor114.16884
PaDEL2DMWMolecular weightPaDEL Weight descriptor114.025169192
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.81754832785847
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.49650756146648
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.26267987704132
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.05624580534831
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.84354441703136
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.63987583382654
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.4318919168078
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.22817689595132
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.0217190130337
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor13
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor7
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor13
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 descriptor11
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor11
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor5
PaDEL2DnCNumber of carbon atomsAtom Count descriptor4
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor6
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor7
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.343876329027138
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.656123702555431
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor1
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor2
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor38
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.626840452804855
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.65411246903028
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.66027330534187
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.49958083506803
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.634521083094298
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.633886567946644
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.519355143644379
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.347589227354704
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.317749788482468
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.336141051161283
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.484814447899994
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.339361372212347
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.339494377387381
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.46712340681628
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000198701289954
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.55107816873856
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor4.77106577059016
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor12.2178734430467
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor19.4413591259033
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.30258509299405
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.63905732961526
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.89037175789616
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.04452243772342
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor2.56494935746154
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor1.6094379124341
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor114.63154137199
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor218.71953666427
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor333.351067508177
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor252.385867212055
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-131.755147443842
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-18.289644202525
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor281.573488258701
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor146.992210267588
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor21.6982379516033
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.500456435667951
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.74468085106383
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.75585184509958
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.30316731012214
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.37777918213835
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.293944129982953
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.19890936997253
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.95173367570388
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.33877173375181
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.839961388826533
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor2.74917881685871
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.02090139643186
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.88374794112187
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor1.67959608245224
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor2.52813645479197
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.38016240172185
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor1.85594544815892
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.20122094460647
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.07293674407977
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.222150323190839
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.598741831485405
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.14749000602018
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.05944060901782
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.457500398533631
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor2.3515129938397
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor2.92668223953008
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor1.46209373260545
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor1.6068364219564
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor1.76629119823873
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor2.460191265881
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.51818430211216
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.02645494004807
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor2.23695675037955
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.477998549183993
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.35759950272016
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.722392777842332
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.99687099218186
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.641697943555567
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.19567566818948
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.22322411450944
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor1.59509620551683
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.26867417551721
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor0.948787895809121
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.17000342261767
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.00019669614658
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor3.46129935827775
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor4.25613427516135
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.69426565131851
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor2.06014845384935
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor1.99093895887837
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor3.45037810411257
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor1.37339964441382
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor0.50547409872472
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor0.646822300426249
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.044938015741367
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.213678117648195
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor0.291538958780979
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor0.535410225536375
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.144991243501599
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor1.34225740927289
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.05035308670891
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.06794607505946
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.375954624275596
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.421320820151974
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.4691085597547
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.17371399048899
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.199046787089088
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.325810210973377
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.001573435604939
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.035615198140775
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.060812528799205
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.223401581491523
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.016396412128691
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.32999619654942E-17
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor2.17700746507206E-17
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor1.05134245103261E-19
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor2.37974592603615E-18
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor4.06338796964828E-18
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.49273071940551E-17
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.09557989290502E-18
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.71474048112183E-55
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor2.80677707030177E-55
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.3554771547352E-57
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.06816416824791E-56
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor5.23885396073794E-56
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.92455121196554E-55
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.41251170307204E-56
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor4.26405018300218E-115
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor6.97962077178972E-115
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor3.37066901571171E-117
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor7.62961283478837E-116
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.30274735074731E-115
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor4.7857871426759E-115
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor3.51249699431872E-116
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.04513564680449E-196
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor3.34758518988962E-196
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.6166496785359E-198
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor3.65933619682608E-197
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor6.24827319437784E-197
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor2.29537258321242E-196
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.68467360937979E-197
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.89189850817872E-299
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor3.09675861190384E-299
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.4955179720468E-301
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor3.38515085907231E-300
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor5.7801049791523E-300
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.12338578748025E-299
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.55844503191449E-300
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.878540842710085
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.475653285500978
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor17.3573314377273
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.142857142857143
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.258336078607445
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor12.4813922700784
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.121459157289915
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor12.712
Pybel1DsbondsNumber of single bondsConstitutional descriptor7
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.471404520791032
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.166666666666667
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.117851130197758
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.235702260395516
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.117851130197758
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptor0.859825102880658
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3.98148148148148
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor1.35648148148148
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor5.21540637860082
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.456301440329218
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor0.960955811063693
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.00127314814815
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.00127314814815
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.456301440329218
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor99.4371664670659
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.469714267921117
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.818007335322811
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.859582436003937
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.901157536685063
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.901157536685063
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.901157536685063
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor12.2178734430467
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor9.55107816873856
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor7.04767198267719
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor4.77106577059016
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.3936871432262
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.351882090383796
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.363598675645505
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.910359059397306
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.612225705329152
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.228571428571437
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.481070381315401
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.910714285714285
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor12.2178734430467
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor9.55107816873856
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor7.04767198267719
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor17.1647529138163
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor9.44955568862275
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor5.27602088193889
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.30453045264031
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.88547142816832
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.29033641377785
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.33083727478599
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.471404520791032
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.117851130197758
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor17.575207485934
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.3589928741414
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor16.4074119222832
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor29.2432006323629
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor20.671245978019
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.1032309132668
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.4006286477602
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor23.4342044135251
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor45.452102815351
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor17.8265518362081
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.6187062138882
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor16.8174313765211
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor28.8069474700338
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor20.5732867943456
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor25.7596092123273
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.8117722282178
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.1380711874577
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.04044011451988
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor0.471404520791032
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor15.9314219501401
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor32.1557369948655
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.3976124552751
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.5749811780999
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor11.8149415075886
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor20.2387382487964
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor14.6237220727289
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.0239394366098
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.8107843691521
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor12.5725490196078
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor5.81727521983105E-08
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.34774348764645
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor6.49315754505014
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.54665026231545
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.37410088769832
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.40249019664588
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.11527821000482
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.93904097062079
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.67994417318961
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.40168174688825
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor11.7171022067626
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor22.7260514076755
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.9635447881589
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.36129577489347
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor8.53876698246019
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.3154874635169
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.2200707220096
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.8110802659757
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.53598815492521
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.74217585219536
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.7978232276
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.96672667142033
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.62969554995888
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.68933197351324
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.58770994214289
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.93257071393223
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.04609285062105
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.18076362709388
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.87849227059194
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor2.82655189025165
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.72053235355196
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.73109655646357
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.7388393209526
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.69421313453991
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.69029481393098
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.58005555880767
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.63996086932798
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.07960799720481
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.22043016586279
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.90483922558008
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72447458390251
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.93429111812517
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.69503968110229
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.4550220724865
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.6446517372976
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.34245146270811
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.15133378326616
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.15108335375424
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.01966255793921
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.04307795968225
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 descriptor0.611349282333614
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.684954945687862
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.73351440172053
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.580758985663571
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.521739130434783
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892938
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.19143438783275
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.521739130434782
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.41188220405489
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.354537196481
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.59958839248006
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.61273100680462
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.5241195842458
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.62627551542134
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.28457721195092
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.24414219684429
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.41022475188738
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.47091825564661
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.36293587627837
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.49056378791544
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.735708413995091
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.656228713180029
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.951111106733795
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.93258430585412
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.936752532848013
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.00987274808373
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.170954577843899
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.27725346426546
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.273047391308087
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.073743273478033
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.101296576425521
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.209459688774181
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.456467635516401
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.670486182004787
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.129097595918174
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.018267907950152
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.121387384736313
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.120855157165999
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.19143438783275
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.521739130434782
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.521739130434783
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892938
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.04307795968225
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.611349282333614
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.684954945687862
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.73351440172053
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.580758985663571
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.30276158070405
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.70805020110221
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.93182563272433
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.33271879326537
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.59511985013459
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.80128303447162
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.50279004591562
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.04976851851852
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor13.0666423889294
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.10943930041152
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor2.1059670781893
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor13.462962962963
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor8.32846529615307
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor5.33796296296296
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.1805378240428
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor195.937711888935
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor161.215769281065
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.42211761046815
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.563717538593429
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.93439213807881
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.26781358257581
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor336.259569740616
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.6849273239325
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor364.352073032389
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor252.98352545104
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.57379478799487
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.857181737095097
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.9551746375546
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.20845534792705
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor486.748574623379
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor24.1822096738697
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor494.562070566081
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor288.18775068507
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.73527938926364
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.13468099537301
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor7.05630930882747
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.19883900930196
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor631.857233699885
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.8901476446728
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor660.051466216784
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor66.3093109016059
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.68438829200251
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.962180649184933
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor6.76104266092608
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.02971651614205
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor401.592819956365
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.0948258839272
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor938.419131014383
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor5.15631626022356
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.25631923853038
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.519658983141704
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor5.07479475724321
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.07479475724321
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor157.743623273573
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.51434658060356
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor469.105102128212
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.65045332940332
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor22.5959413315073
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor39.3508288336707
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor41.3508288336707
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor43.3508288336707
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor43.3508288336707
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor43.3508288336707
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.93476681899979
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor47.36
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.32681209251376
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor47
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor4.4188406077966
RDKit2DTPSATopological polar surface areaMolecular property descriptor20.72
Pybel2DTPSATopological polar surface areaMolecular property descriptor52.81
PaDEL2DTPSATopological polar surface areaMolecular property descriptor64.8542533425443
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.54947115948166
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.69684451965431
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.61768813431953
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.84418233688085
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor73.7981896483653
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 descriptor100.6135655758
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.8073549220576
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.266030084249872
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.07905694150421
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.037267799624997
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.08291134608376
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.045643546458764
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor9.97499521732102
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor6.80327670154708E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.1310374669779E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.011952208251858
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.02330376282271
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.092039202243537
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.097950858975859
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.058075513765454
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.013631581152181
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.092007354778008
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor9.71896671649582E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor5.90148209568271E-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.001707458321694
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.003329108974673
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.013148457463362
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.013992979853694
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.008296501966493
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.001947368736026
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.01314390782543
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-24.4467699867364
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-24.7959830368739
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.09878745870813
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.63139830583869
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.66987847694497
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.6263025555672
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.99220780764549
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.00675622429423
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.67012073332242
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.3250265301947
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor7.47480130973843
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.4549235024597
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor4.8266590052708
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.41340018662104
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.76283146031025
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.23113043113951
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.518773485345259
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.165822692167521
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.045643546458764
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.592243727079913
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.419078072673018
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.182574185835055
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2000014.94438308
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor2000014.36565652
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor240.049089711351
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.3818098009591
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor33.8798305678022
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor23.8027993610567
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor26.3967362368005
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor46.028018504983
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor33.8684257814035
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor285716.420626155
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor285716.337950931
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor34.2927271016216
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.91168711442273
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.83997579540031
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.40039990872239
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.77096231954292
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.57543121499758
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.8383465402005
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor10.1560656474815
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.1560654449287
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.83659041002328
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.80997583782574
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.4659739081747
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.21886223578123
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.2912682625811
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.68047521629906
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.46573823124411
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor10.0623691251719
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor2.60648148148148
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor4.79398148148148
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor2.84606481481481
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor3.68518518518519
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor1.90162037037037
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor10.3229580398295
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.81277046898036
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor134.763794986477
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-70.3518936090684
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-9.76592663016969
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor40
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor5
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor150.348798308268
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor78.4878658537034
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor11.5859771514892
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor13.4539269220597
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.92198956029424
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor8.49684877704232
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor6.02802021598371
PaDEL2DXLogPXLogPXLogP descriptor1.253
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor32
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor26.016826182067
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor19.5208088419075
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor17.951172179008
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor17.6895660685247
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor17.6895660685247
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor17.6895660685247
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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.