1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin

1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.23092281818182
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor148.69212343795
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor444.788753727273
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.91621971862264
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.32467680924471
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor390.953527920958
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.4212955
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor138.219462779158
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor211.6158035
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.6206186925
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.18106995884774
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor387.273729549674
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.65307957894737
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor141.226069802621
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor229.339930473684
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.57633413789474
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.27864414121724
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor377.736052655027
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.31366476595745
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor149.943113043089
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor318.025902148936
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.54147180195745
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.35398810508258
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor357.745294036972
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.41168184210527
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor152.128733270497
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor307.530489526316
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.3893960708421
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.17165627832728
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor342.228887564113
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.89355314285714
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor146.701552648206
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor258.482662928572
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.54887981142857
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.74309229864785
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor355.762214953276
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.62566304166667
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor144.940260679198
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor303.383793416667
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.91965792270204
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.33179647411472
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor378.293894713911
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.2459923
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor153.085250686498
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor361.3490659
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor2.976506179
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.06092059137327
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor360.252624394299
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.44863
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor160.939448242378
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor680.1437
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor3.647921748
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.89059594573998
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor411.41896932031
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0199948380545114
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.150562413223141
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.0007293199376
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor129.167688198347
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.229960404268512
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.381776991765768
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor22.6256995981127
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00494813608663049
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0142735723140494
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.108979630491778
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.847252801652954
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00216351392503509
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0284910458872299
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.518248649439014
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00556582261321479
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0368411739886906
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.347294902112469
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-7.64475593040452
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0029860615583066
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0150212921345298
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-1.16136493884639
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000738259629048279
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0131386588711096
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0214535954844678
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor6.41171256374188
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0303354331185496
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.0202828914253643
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.397603910957849
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00283136848230012
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0201231561548498
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.179977945436057
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-4.0010585906916
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0430702070496846
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.156617848532118
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-2.05447265394874
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00417094581090608
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0347140997638726
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.147087398667195
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-29.103623516529
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.101427971779298
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0837363264411525
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-5.97385008292647
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0010492191606548
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00878803064738277
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.264768115114342
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.80071487258953
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0551825368095974
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0205724052681279
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor7.75989981652282
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.00381011160115758
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0608908677685951
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.111016223035303
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-65.9250733528927
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0704527980326671
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0670265442805659
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-7.24678860301192
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.00100558784231105
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00303001322314093
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.210238163810325
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor25.1164902561982
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.018598830156869
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.114844227283434
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-2.81859879190252
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor12
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor26.4663011638665
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor26.022538621347
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor2.9236
PaDEL2DALogp2Square of AlogPALOGP descriptor8.54743696
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor40.851348976552
PaDEL2DAMRMolar refractivityALOGP descriptor90.7578
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor17.628117972
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor28.2524172532292
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor37.137586
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor23.5286963145417
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.730096490832123
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.427125209341606
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.270050363746093
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.177383648627216
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.104325631084322
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0623738768004045
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0416281499258514
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.025962318254384
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.543452103552559
Pybel1DatomsNumber of atomsConstitutional descriptor22
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor203.080302
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3271.2267156349
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor9785.352582
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor64.156833809698
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor73.1428898033836
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8600.97761426108
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor202.111092
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3317.2671066998
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5078.779284
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor62.89484862
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor76.3456790123457
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9294.56950919217
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor328.817024
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5366.5906524996
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor8714.917358
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor97.90069724
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor124.588477366255
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor14353.970000891
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor437.742244
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor7047.32631302518
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor14947.217401
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor119.449174692
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor157.637440938881
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor16814.0288197377
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor357.64391
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor5780.89186427888
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor11686.158602
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor90.797050692
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor120.522938576436
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor13004.6977274363
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor249.019488
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4107.64347414978
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor7237.514562
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor71.36863472
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor76.8065843621399
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor9961.34201869172
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor207.015913
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor3478.56625630075
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor7281.211042
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor70.071790144849
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor55.9631153787532
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor9079.05347313385
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor184.919846
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor3061.70501372996
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor7226.981318
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor59.53012358
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor41.2184118274653
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor7205.05248788597
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor104.4863
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1609.39448242378
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor6801.437
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor36.47921748
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor18.9059594573998
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor4114.1896932031
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.439886437199252
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.31237309090909
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor22.0160450386273
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2841.68914036364
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor5.05912889390727
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor8.3990938188469
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor497.76539115848
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.118755266079132
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.342565735537185
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-2.61551113180268
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor20.3340672396709
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0519243342008422
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.683785101293518
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-12.4379675865363
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.211501259302162
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.39996461157024
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-13.1972062802738
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-290.500725355372
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.113470339215651
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.570809101112132
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-44.131867676163
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0346982025652691
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.617516966942152
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-1.00831898776999
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor301.350490495868
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.42576535657183
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.953295896992121
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor18.6873838150189
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.107592002327405
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.764679933884294
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor6.83916192657017
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-152.040226446281
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.63666786788801
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-5.95147824422048
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-78.0699608500521
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.11678648270537
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.971994793388432
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4.11844716268147
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-814.901458462811
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-2.83998320982035
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-2.34461714035227
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-167.267802321941
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0251812598557152
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.210912735537187
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-6.35443476274421
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-43.2171569421487
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.32438088343034
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.493737726435069
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor186.237595596548
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0762022320231515
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.2178173553719
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-2.22032446070606
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-1318.50146705785
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-1.40905596065334
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.34053088561132
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-144.935772060238
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0100558784231105
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0303001322314093
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor2.10238163810325
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor251.164902561982
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.18598830156869
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.14844227283434
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-28.1859879190252
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor24.3194420777082
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor24.4098260202146
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.688727881673654
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.33513078983591
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.18110621951132
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.105838828262274
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0468934880517663
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0214741683329442
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.012387035798365
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00628830569757153
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.21910291622298
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.263672607139467
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.304134162359573
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor10.9507381890288
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor6.92423046875
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9738564518862
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor682.203010791009
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.329575225100808
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.491775471534943
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.579868428117985
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.686488207163801
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.686488207163801
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.667961384701028
Pybel1DbondsNumber of bondsConstitutional descriptor24
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor8.538414
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor12
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.6019298166425
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor9.23898395736234
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.7745576334731
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.39675460551532
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.10509053833466
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.37287737639002
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 descriptor3.83135331786674
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.15761146338486
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 descriptor2.59073853727947
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.08026375658914
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 descriptor1.67572185093801
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.90739625920951
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.84224204604458
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.04634318221154
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.61408068201486
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.09090909090909
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.09090909090909
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.18181818181818
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.85732
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor71.554
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.33557040105512
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 descriptor12.1152219282775
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 descriptor31.1263516558887
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.28740423490842
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.28197833373821
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.4829383573889
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-233.418468841084
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1000.08940780073
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor91.429773424374
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.15667473994602
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.19627898511239
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.27158979536621
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.579481347278205
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.548863055522485
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.00999567372138
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.715021010498274
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.513583433431751
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.532410262991355
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.625497703943452
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.52560293504063
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.536470780467526
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.718462349585463
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.485403781385611
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.468700558580889
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.483027153183169
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.414204091377707
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.230486118736281
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.202070398918409
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.553520310431371
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.28251356550501
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.174390747933377
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.180841568937869
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.23188800004505
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor310
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.982313756109976
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor75.2696568956099
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor218.227978988637
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor57.2498736983588
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor59.7266636483474
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor51.4902738985845
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor82.9378017259437
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor59.8414557433848
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor71.4710626749644
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor51.6514788280852
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor41.6348235490158
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.4990236665678
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor79.0793652489952
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.9524
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.54762
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor22.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor9
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor13.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.125
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.675
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.04762
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-4.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.225
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.47749
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.21895
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.25854
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.15685
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.92035
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.98238
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44286
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.7014
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.98238
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor20.3113
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.51731
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.77531
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor14.17429
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.42792
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.96878
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor34.48559
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor9.39669
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.01557
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02587
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03877
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.70871
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.2214
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.24844
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.55744
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.39131
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.45652
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor387.818595384
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.636363636363636
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.659212466100005
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.899365219165634
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.087868517067893
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.55
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.95
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.35
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.340787533899995
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.464937286347356
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.036858200351968
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor2
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor2
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor6
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor104.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.16011018104924
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.86300547871419
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.00670141759086
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.55456634229117
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.56963872826279
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.859836890085471
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.535289894879444
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.28204833337377
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09011218363898
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.27162284327267
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.700504853420425
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.719543656752998
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.946664346668202
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.676155656689824
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.21439241351948
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.14299790073545
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.04478974388774
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.847706982096496
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.953306003350014
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.35112121827009
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.930929613611169
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.07208707813173
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.97196478525805
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.888062933863038
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.975766472847283
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.37251277530929
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.89179935677348
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.20014847645327
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.671716230516108
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.683113039473155
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.812058170908201
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.15669224839258
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.35509672508374
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.02515441187388
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.30898700599008
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.621799323439535
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.854845807608849
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.12966337677248
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.08954415774127
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.618044640501516
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.236317598499434
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.828356519301005
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.781493789059732
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.34414627453034
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.993798997378666
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.9363579854466
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.42926599478074
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.190483130997689
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.71300823544753
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.726246304215038
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.16816523797385
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.594045870839586
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.68862667785891
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.16640443758796
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0813988132061746
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.2307436283834
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor10.6076090967758
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.88771314773402
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.80165181805066
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.55555555555556
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.125
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.03555555555556
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.736111111111111
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.605714285714286
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.305555555555556
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.131015369110607
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor6.35613511659808
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.851395467652081
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2132.30324226149
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor46.1768691258025
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.8711194986766
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor5820.9280456952
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor76.2950066891353
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor17.9886018844197
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2152.59602063365
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor46.3960776427669
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.91182142661
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.22
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor4
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor20
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor388.848
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.50602726249965
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.222822359396434
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.61718957259272
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.41308843642576
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.84535093662244
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.36852252772821
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.36852252772821
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.27761343681912
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000711206191119
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor33886.3195662613
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.227272727272727
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.104575163398693
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0544871794871795
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0678518518518519
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0334595959595959
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0318796992481203
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0218253968253968
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0163769211388259
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.557728535182391
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor14.706242135859
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor5.20283209609352
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.19292298085214
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.66719702058216
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.657417634023753
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor14.9173553719008
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor5.32525951557093
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.390625
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.697596589816247
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.70320001014742
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.666401448942049
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.667165177312212
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.706147912256578
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor9.63440950738679
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor9.37642687150452
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor12.7193561503466
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor10.7019957227745
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor9.07007492160653
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor9.23482309947117
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor10.0096347685545
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.74705970816386
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.77531475600031
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.21174615138636
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.63992011277539
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.59410137666135
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.63344941838027
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.43863273810119
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.41826983715665e-07
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.27646598341055e-07
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.6485636645267e-07
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.62169297382542e-07
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.12100756957767e-07
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.15495654209974e-07
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.39164347215493e-07
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor143.529353992336
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.03755777023864
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.74031368617059
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.74031368617059
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor7.505
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.06145454545455
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.247470675838459
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0948016972396375
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.108900207399313
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.00655932465363885
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00940820195510211
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0746274566087786
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0229053093890738
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.278362975385988
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.244690379225592
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.347041797610291
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.0591847391327884
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0129851117969854
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0393457239658534
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0513294598388139
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0369225110518815
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0872638701110449
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0214379603525611
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0496386724356032
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.131915897500026
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.0531275898307891
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.0175731101367144
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.141604971972318
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.133653251990763
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.179846779593986
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0309756925009578
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.18729401344848
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.410233858797357
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0908026134193043
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.208601129928381
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.230562854438476
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.14698020307466
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.225316593665732
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.441067113714351
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.219333087763778
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.2640294085503
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0524745015585693
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0583680246567149
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.264575155178676
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.013940908114918
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.239965384410978
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0538859221792749
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.342968392330732
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.190554761722509
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.404422767044468
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.11093531569778
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.510383628231076
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.306369256293371
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.175564650898839
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.320290144911868
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0502923724398036
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0201246324250284
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.210084944671585
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.194448709321404
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.0808784025929619
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.300814951556574
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.124575100083872
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.08281620055429
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.449276990460604
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 descriptor0.688857324822933
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.53985575711766
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 descriptor2.85613511659808
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.13558641975309
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.23734629139722
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.60201675640535
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.08281620055429
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.35613511659808
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.50602726249965
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.50602726249965
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.189914197167327
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.933070254736554
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.35613511659808
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.23734629139722
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.0674
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor0.25
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor7.37198801593312
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor16.1404899171836
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor0.333333333333333
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.78703703703704
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.27714659771366
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor28.9477904507642
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor38.4985768167607
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor43.6857268191209
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor60.2555336548597
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor60.2555336548597
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor54.6252954748597
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.126810909549005
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.189914197167327
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.23734629139722
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.977809341843733
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.126810909549005
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.851395467652081
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.50602726249965
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.50602726249965
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.449276990460604
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.851395467652081
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.22678326474623
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.977809341843733
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.107
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.0480000000000001
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.348
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor11.184
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.361
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.9
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor7.505
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor83.092
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor390.864
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.25447509502404
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor6065.07372376967
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.2337472393607
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor5.27812410684279
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor4915.97754408142
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor4.27812435031489
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1149.09645946116
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.981425857376157
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor118
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor34
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor48
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor62
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor84
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor99
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor110
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor129
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor138
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.08449197860963
Pybel2DMRmolar refractivityMolecular property descriptor83.092
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.09736476196782
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.932570971263623
Pybel2DMWMolecular weightPaDEL Weight descriptor390.86108
PaDEL2DMWMolecular weightPaDEL Weight descriptor387.818595384
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.0527291398502
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.72738781871234
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.62401750618734
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.5410299991899
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.45298232946546
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.37355374121463
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.28961355287069
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.2118909478012
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.1296278327571
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor22
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor14
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor22
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor24
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor6
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor18
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor16
PaDEL2DnCNumber of carbon atomsAtom Count descriptor12
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor6
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor10
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor2
PaDEL2DnFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor2
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8
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
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor20
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.187242315081584
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.812757731258678
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor6
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor6
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor104
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor6
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.778131347054773
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.771611756015835
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.798397726544165
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.80213334009828
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.777600965961366
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.778110118208141
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.804098608171052
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.221868633413863
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.228388225250505
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.201602250553694
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.197866640251672
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.222399015854688
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.22188986363457
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.195901372616287
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000322023882086
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.4737259076001
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor10.0452666274827
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor22.9980473331356
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor69.6056393413951
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor12.1327341369232
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor20.0905332549653
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.444444444444444
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.36729582998647
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor7.19218205871325
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.04305126783455
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.61512051684126
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.12989871492307
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.68697535633982
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.99645208861902
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.30078579466324
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.7202201551353
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor7.07072410726028
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1142.78776170354
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor4960.46840751601
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor6103.25588639308
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor483.229637248905
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-659.271404836814
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-64.4112085433102
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor249.811168407821
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor340.818002963918
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor27.0185648810638
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.369667116320315
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor5.72106481481481
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.96178460082088
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor1.17799862943351
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor0.975567966591134
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor6.40782110051395
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor1.25347673594057
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.449097682309407
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.735590705509775
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.875328354840822
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.01097238417047
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.837243990325579
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor5.49926800716203
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor1.07574858966131
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.385420953187449
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.631292660909525
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.751217167587875
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor0.87771760857656
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor1.12294529507423
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.078043839529048
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.371275163152849
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor0.627010970746722
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor0.929864218848136
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.251916373826793
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor6.4733357394507e-07
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor5.36093916122343e-07
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor3.52122458426888e-06
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor6.88810288110108e-07
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor2.46788069591896e-07
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor4.0422165905864e-07
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor4.8101026449161e-07
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor7.99875420940245e-35
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor6.62422534657919e-35
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor4.35098859372032e-34
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor8.51125974808154e-35
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor3.04942797644231e-35
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor4.99475050741196e-35
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor5.94358617060473e-35
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor1.90725535969299e-84
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor1.57950712890091e-84
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor1.03746734780041e-83
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor2.02945925669097e-84
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor7.27117961098322e-85
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor1.19096854662601e-84
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor1.41721276625274e-84
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor8.77580807498994e-156
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor7.26774804740569e-156
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor4.77367347906199e-155
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor9.33810191813992e-156
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor3.34567033305076e-156
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor5.47997484207988e-156
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor6.52098691182163e-156
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor7.79213493853133e-249
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor6.45311212377415e-249
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor4.23859633021679e-248
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor8.29140172553145e-249
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor2.97065688677364e-249
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor4.86572895217883e-249
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor5.79005483200121e-249
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor5.03541434046624
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor4.93878580096093
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor5.0754912402423
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor4.37723015613054
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor5.51187450704595
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor4.77299526757342
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor4.55405717036062
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.334311206631804
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.425003637800985
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.046142360673706
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.145884241045373
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.199059504596798
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.352205003796138
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.100187065976356
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor11.2891075477638
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor11.1361740488046
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor10.4145973065068
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor7.81430082642094
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor13.0656753683551
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor10.0508676638426
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor8.44080605670877
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.57705590460209
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.33908543426384
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor3.90575315608535
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.756818146133354
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.6116581684911
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor0.984849502800397
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.790044498516166
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor3.84036533438553
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor4.19088262104908
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.46667119814509
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor2.46864262788317
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor3.67493438374361
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor3.7354113372307
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor2.40119038039147
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor18.1377568184998
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor17.3291629411174
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor35.6339717209542
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor17.2124105967974
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor12.1100255739117
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor15.1124188577389
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor14.586635893596
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor8.86714403381705
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor8.47745804565272
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor17.3953092523715
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor7.72460995515942
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor6.09794588144794
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor7.00576833266656
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor6.48247274496208
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor11.3248320468571
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor10.3162052361116
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor21.2606515857421
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor7.65210170845542
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor9.40141116641691
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor8.54113234540047
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor7.56100193691643
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.61221164632558
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.1750541975548
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor18.7923827724505
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor5.50066348137073
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor3.62351219503963
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor4.37162070070941
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor4.41308308954366
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor6.54830871456485
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor6.33735152167114
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor8.87513161565287
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor4.89338858696181
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor6.3164404982497
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor5.71894665865908
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor5.00950133158935
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor4.18829292687411
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor3.82157525431902
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor9.65101058808312
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor4.31206535365203
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor2.81312972145221
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor3.32728769579259
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.61444546881583
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.41278541457822
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor2.2171118267681
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor5.31455799985464
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.4807366261761
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.52050024571488
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.95573612196019
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.11115920409105
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor6.35245452975546
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor6.06656909036316
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor16.485337615373
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor5.62016111096812
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor3.19233778136909
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor4.82301806409318
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.25974502576636
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor4.97810187242374
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor4.53022896443011
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor11.6103840244826
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor5.13510734297411
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor3.26798723565246
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor3.9337748777477
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor4.29118150929021
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.44208336897606
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor2.77292572293805
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.09990305907726
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.22994863430133
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor0.987156109336928
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.0310969717979
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.77357173537374
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor3.15704142529819
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.87171115516616
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor7.41231258596575
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor3.25712690424082
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.8829949367719
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor2.49212074933672
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.71952398183918
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor1.7945240673301e-13
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor1.60819362551478e-13
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor5.12958364991068e-13
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.86100824285067e-13
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.0065516289297e-13
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor1.36768637588452e-13
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.51075524613343e-13
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.9474743769854
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.222719118338504
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor4.05938408129684
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.272727272727273
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.102644573851576
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.852200824795071
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.0525256230146
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor23.352
Pybel1DsbondsNumber of single bondsConstitutional descriptor12
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.84670374001977
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.787605352949763
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.146277397880858
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.543183036837623
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor4.47469258279443
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor13.2836540052692
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor17.9823941526771
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.0120545249993
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.0120545249993
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor160.097225149701
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.362644774242977
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.541120179159322
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.638052375269275
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.755370373580827
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.755370373580827
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.734984571379229
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor9.4737259076001
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor22.9980473331356
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor69.6056393413951
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.1327341369232
RDKit2DSlogP_VSA7MOE logP VSA Descriptor 7MOE-type descriptor30.135799882448
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.75569463640912
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.13623384732917
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.46563976186444
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.760918803907714
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.718581622251371
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.29825717769053
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.38235294117641
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.4737259076001
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor69.6056393413951
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor42.2685340193712
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor22.9980473331356
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor21.5913688622755
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor14.6019298166425
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor9.39675460551532
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor9.18171236736716
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.51441513410638
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor6.46818912722798
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.23940565123398
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.12118684265929
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.85585500798224
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor113.72525769631
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor119.187294227589
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor99.7130981024452
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor167.263700533082
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor121.770993585734
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor143.860790909794
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor100.087828832475
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor150.53931379122
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor440.082786939011
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor114.778674478155
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor119.869034535986
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor102.565395782669
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor166.807149250737
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor121.345036107942
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor143.68183660318
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor102.891847530973
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor5.16582175028874
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor7.64238420233342
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor11.5270485314257
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor110.32044178592
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor248.052006031046
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor83.8187979412741
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor87.6569831903905
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor77.4492302965109
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor132.465445701422
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor82.9486066717525
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor109.226725958964
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor77.6163461571482
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.8588235294118
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor5.84855607251289e-08
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor7.52696568956099
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor22.0041393469505
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.73893372390777
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.99345172679932
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor5.12826978913343
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.34035746253685
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.06725180539711
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor7.184091830159
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.14459237654867
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor75.2696568956099
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor218.227978988637
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor57.2498736983588
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor59.7266636483474
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor51.4902738985845
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor82.9378017259437
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor59.8414557433848
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor71.4710626749644
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor51.6514788280852
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.96701910835551
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.95188761021614
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.20525335221947
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.89622205127952
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.04825671913495
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.89571164616443
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.75209641542794
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.74566018323581
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.12918474735441
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.74856981235717
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.70344127582811
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.72417527150627
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.13338511338355
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.09873785560541
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.60731538744374
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.0127686674214
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.19126719348715
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.01499424883452
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.9596188541537
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.95113256659366
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.59291564115171
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.9054600194248
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.02296468807199
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.868610227969
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.87736217825321
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87508642500166
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.50644424684159
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.8586847775448
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.79636306974035
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.80871492800739
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.56991614841616
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.55309734156728
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.3004142765859
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.57458920956722
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.47667629136294
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.54203136560234
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.06224677620812
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.97402409579915
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.22063917995554
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.81225988165273
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.42315858697846
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.71486759824941
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.79683141251771
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.76156335703894
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.8563573903387
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75682628743826
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.57314350092616
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.60455125437297
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.88354982349548
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.8940204023496
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.85933463601072
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.97630916205477
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.88397626783742
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.95881128025787
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.70614576434
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.70981146869695
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.66297108429513
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.7192555283557
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.75881259758842
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.74038984969907
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.971309525444004
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.99852150521715
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.937244385162562
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1097255783744
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.968746269726671
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.0906766397816
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.859207427227098
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.860325575536696
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.813128981672222
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.959286970278212
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.920620806838754
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.976913745063981
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.796891297915828
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.793450955525204
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.807823733851158
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.854637721198584
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.885191720734456
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.901515678366066
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.50025887908522
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.512428381299046
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.396447436342282
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.496766172630778
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.59003619398267
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.521511599974179
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.38989808365389
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.309474281182394
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.151053428639568
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.155832052798542
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.193378181718999
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0326950253515679
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.475027547060889
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.494814868200414
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.272006643554702
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.217983576925677
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.267712063274455
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.122298255805679
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.2451249978981
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.80666248977032
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.19849703126583
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.7990558620588
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.49719454490955
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor5.39947577133277
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor24.1420247632921
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor12.5829183813443
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor35.7407407407407
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.5165613677997
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor17.7583465880637
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.3398804000433
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor200.745071999274
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor330.450807324667
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor3.93232789781323
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.849324540448587
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.55493015044763
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.45073233291257
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor575.508710922938
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.5355394500276
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor349.577797270414
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor592.6403628649
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.52035708647845
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.43785933045292
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor8.05151488567431
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.47427673202409
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor949.931809165963
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor31.7279428951562
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor508.264223818305
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1103.74725192094
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor8.83236457952944
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.01037930486727
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.3515864986539
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.40028139677343
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1239.23827306972
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.4361223501388
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor696.820880555829
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1489.45163448548
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor11.0271431278561
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.60976040632799
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor14.4887901079235
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.55588219704551
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1575.14035673731
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor49.4155418883812
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor809.273699839136
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor1473.95235271369
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor14.1817793126731
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor3.14913121075764
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor15.2868962488056
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.50633825868363
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1984.78027443149
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor55.9945265351196
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor933.834341429711
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor1949.72899704092
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor19.1878744133808
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor3.95013940561404
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor15.3080378118955
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.48031376435946
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2498.02199598059
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor71.2798417507308
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1173.00650249524
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor2839.01197151345
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor23.237551826652
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor4.83172441395045
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor15.9242347973108
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor7.67508965935501
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor2819.04973479544
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor94.9561856640728
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1455.47378081698
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor6328.34007071612
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor33.4181595984777
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor6.9984291594289
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor17.1312429601996
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor9.04327566911498
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor3765.99074815136
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor128.090812001355
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1783.73191074996
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor13330.3281336687
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor50.4105398234245
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor10.6073857047859
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor19.2084056635515
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor10.6073857047859
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor5345.81433989827
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor12.3814694573776
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor694.537380644483
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor12.1517418551514
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor35.5781705970397
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor53.0879456013667
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor62.5977206056936
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor74.1074956100206
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor74.1074956100205
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor72.1074956100205
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor15.9311026665893
PaDEL2DtopoDiameterTopological diameterTopological descriptor9
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor18.46
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.8
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor13.3419160977192
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor864
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.50592999913753
Pybel2DTPSATopological polar surface areaMolecular property descriptor18.46
PaDEL2DTPSATopological polar surface areaMolecular property descriptor38.5034250122435
RDKit2DTPSATopological polar surface areaMolecular property descriptor18.46
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor11.6641765103686
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.4395422303479
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor11.8682727333471
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor12.44826774582
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor117.402832868049
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 descriptor250.267005927722
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.11418674768155
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.428211175405827
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0465010584910183
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.174655143081969
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor38.8477770215092
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.33066907387547e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor7.7715611723761e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.7715611723761e-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.66133814775094e-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor4.9960036108132e-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.21644966006352e-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.55111512312578e-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.33066907387547e-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.88737914186277e-15
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.66533453693773e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor3.88578058618805e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.88578058618805e-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.33066907387547e-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor2.4980018054066e-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.60822483003176e-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.77555756156289e-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.66533453693773e-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.43689570931383e-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-71.276376562018
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-69.5817808412436
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-69.5817808412436
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-69.8900822008981
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-70.4654463458017
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-69.729996785551
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-70.254725314486
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-71.276376562018
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-67.8071744512418
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor38.1742864004402
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor56.7824665480139
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor41.5943407578639
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor13.7745576334731
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor7.37287737639002
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.15761146338486
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor5.08026375658914
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.90739625920951
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.80383013996731
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.22631654403813
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.691713626732868
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.91063829098488
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor3.44672644826654
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor4.12912520280336
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4000090.41548802
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor4000161.36191841
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4000089.09786019
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4000087.79465372
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4000087.61119225
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4000079.13342049
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4000099.94945901
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4000081.81312166
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4000087.67125026
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor200004.520774401
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor200008.068095921
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor200004.454893009
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor200004.389732686
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor200004.380559613
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor200003.956671024
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor200004.997472951
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor200004.090656083
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor200004.383562513
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor30.4036550454014
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor30.4036905175002
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor30.4036543866023
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor30.4036537350134
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor30.4036536432847
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor30.4036494044872
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor30.4036598122735
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor30.4036507443108
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor30.4036536733131
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor35.1928778153642
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor11.2662654320988
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor35.9635770625122
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor1.06647427283671
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor1.05594734189972
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor2.98106922398589
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor36.1877200517889
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor36.858099603994
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor354.227042606145
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-483.27284174802
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-47.2160442039115
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor731
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor39
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor183.121780151717
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor249.833503474987
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor19.8057105681035
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor40.5711222490258
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02855611245129
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor21.5471278996321
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor6.33487718483702
PaDEL2DXLogPXLogPXLogP descriptor5.312
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor112
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor92.1479980143258
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor90.7150800973629
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor83.6329776915446
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor61.7783433342325
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor61.7783433342325
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor69.4047473496088
Download
DISCLAIMER

ExHuMId is a knowledgebase compiled through manual curation of published scientific literature wherein environmental contaminants were detected in human milk samples across India. We are not responsible for any errors in published scientific articles from where the human milk exposome specific to India was compiled. We are also not responsible for any omission of published scientific articles containing information on human milk exposome specific to India. Importantly, our primary goal to build this resource was to enable future research on human exposome studies specific to India. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.