ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol Descriptor126.86506699999997
PaDEL2DnaAromAtomNumber of aromatic atomsAromatic Atoms Count Descriptor28
PaDEL2DnAromBondNumber of aromatic bondsAromatic Bonds Count Descriptor30
PaDEL2DnAtomNumber of atomsAtom Count Descriptor64
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count Descriptor45
PaDEL2DnHNumber of hydrogen atomsAtom Count Descriptor19
PaDEL2DnCNumber of carbon atomsAtom Count Descriptor28
PaDEL2DnNNumber of nitrogen atomsAtom Count Descriptor5
PaDEL2DnONumber of oxygen atomsAtom Count Descriptor8
PaDEL2DnSNumber of sulphur atomsAtom Count Descriptor2
PaDEL2DnFNumber of fluorine atomsAtom Count Descriptor0.0
PaDEL2DnClNumber of chlorine atomsAtom Count Descriptor0.0
PaDEL2DnBrNumber of bromine atomsAtom Count Descriptor0.0
PaDEL2DnINumber of iodine atomsAtom Count Descriptor0.0
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count Descriptor0.0
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor10200.171040095256
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor10035.645466999998
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor12959.237026000006
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor14176.41410300001
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor14601.23535
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor13154.174852999993
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor11534.300018999995
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor11557.636985999994
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor9168.872976999986
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor21391.654803498608
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor20623.269632807245
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor30009.473186673626
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor33450.97306464486
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor31766.076282511796
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor29061.918596327945
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor27423.818428182436
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor27217.778324903626
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor24343.083261545577
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor514.7220699999999
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor533.8737640000004
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor855.8954880000002
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1078.0725199999995
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1212.3663259999996
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1110.240332
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor994.8077360000003
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor972.045656
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1014.2047360000008
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor1277.136677192131
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor140.83112522199988
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor201.04814344484913
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor231.77329285109408
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor217.796868881037
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor199.66559382873498
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor193.609640559886
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor190.57611186109403
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor170.0365810161879
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor9870.967778118484
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor9493.590572487406
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor15359.665942099839
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor20484.64875597524
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor23647.728043328738
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor21379.45754889693
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor19337.87318117328
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor18447.149689392638
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor19948.53662787533
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor230.02469135802465
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor674.3765432098764
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor566.4166666666669
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor705.1049382716044
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor838.7870370370364
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor535.9722222222226
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor613.5277777777778
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor581.9320987654321
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor159.37767250148838
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor152.05523434848482
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor123.42130500952386
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor105.01047483703711
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor98.65699560810812
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor98.16548397761188
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor93.01854854032254
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor97.12299988235289
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor73.94252400806441
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor334.24460630466575
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor312.4737823152613
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor285.80450653974884
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor247.784985664036
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor214.63565055751215
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor216.87998952483542
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor221.15982603372933
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor228.72082625969432
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor196.3151875931095
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.042532343749999
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.08899642424243
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.151385600000003
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.985722370370366
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.191664364864863
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.2853756119403
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.022643032258067
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.168450890756302
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.17907045161291
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor19.955260581127046
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor2.1338049276060587
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.9147442232842775
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.7168392063044007
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.4716004654124122
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1.4900417449905596
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.5613680690313387
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.6014799316058321
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.3712627501305477
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor154.2338715331013
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor143.84228140132433
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor146.28253278190323
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor151.7381389331499
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor159.7819462387077
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor159.54819066340994
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor155.95059017075226
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor155.01806461674485
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor160.87529538609138
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor3.4852225963337067
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor6.4226337448559665
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor4.19567901234568
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor4.764222555889219
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor6.259604754007734
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor4.322356630824376
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor5.155695611577965
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor4.69300079649542
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor1.2880576214359056
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.561751283332901
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.014345940579119422
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.26672356421843013
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-0.3083207757936494
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.7066768506272073
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.20478816385588328
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.16312466428458675
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.14003792194442982
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor3319.7476938758496
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor555.6960579074695
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor170.87373016735
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-246.77560938841705
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor331.22023629843363
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor36.31647765913681
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor256.17936643715467
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-1544.8354612300614
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-1422.8814553588404
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor4985.797125072865
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor-62.909832452809376
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-682.4489495519897
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-950.9136788405374
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-85.57064571666503
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor409.86527724628735
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor510.1275379237366
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-893.6795477460512
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor432.31278685431283
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor17.588157750000004
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.7202043828124786
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor4.262728785156219
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.761922597656282
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.44355232812493595
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor5.321597273437442
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.4423867031250348
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.1145248476563014
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-4.578787015625052
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor1031.5679268184672
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor9.616325068552012
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor31.116804015192656
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor46.15466834571465
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor77.43845609632154
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor75.39844476429694
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor67.02732638335036
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor45.95485392773822
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor79.70368565713598
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor211.22584949929038
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor5.151212895160415
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-33.58879727400131
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-61.023165366695366
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.7755185891899592
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor36.46678724819594
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor1.5828843946951043
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-15.129735732981649
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor41.502206113135216
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor0.020125900334936025
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.008511383080801531
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor1.3662800551542307E-4
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.0019757301053217047
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-0.0020832484850922257
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.005273707840501547
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.0016515174504506717
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.0013707954981898047
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.0011293380801970147
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor51.87105771681015
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor8.419637241022265
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor1.6273688587366668
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-1.8279674769512375
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor2.237974569584011
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.27101848999355826
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor2.065962632557699
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-12.981810598571943
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-11.474850446442261
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor77.90308007926352
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor-0.9531792795880208
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-6.4995138052570445
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-7.043805028448425
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-0.578180038626115
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor3.0586960988528906
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor4.113931757449489
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-7.509912165933203
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor3.486393442373491
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.27481496484375006
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.010912187618370888
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0405974170014878
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.005643871093750237
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.002996975190033351
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.03971341248833912
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.011632150831653507
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.009365755022321861
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.03692570173891171
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor16.11824885653855
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.1457018949780608
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.2963505144304063
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor0.3418864321904789
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.523232811461632
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.5626749609275891
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.5405429547044384
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.38617524309023715
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.6427716585252902
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor3.300403898426412
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.07804868022970327
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.319893307371441
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.4520234471607064
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.005239990467499725
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.2721402033447458
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.012765196731412132
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.1271406364116105
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.3346952105898001
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.422906947721829
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.006788665512680398
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.09816853270867522
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-0.10351082189729266
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.2620358718236846
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.08205930780566599
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.0681110149298651
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.05611366753300603
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.16231859560275874
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.031373350195040964
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-0.035240605405253526
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.04314495728624284
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.005224849885907141
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor0.039828812511146665
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-0.25027079010892916
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-0.22121874801723082
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor-0.01223545049333346
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-0.08343076806005653
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.09041754217267933
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-0.007421786635879327
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.039262839103932475
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.052808332523742514
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-0.09640070916698215
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor0.044752960201653307
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.039707399575474964
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.14772636935754221
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.020536986029705984
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.010905429374041998
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.14450964310083603
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.04232721037686987
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.03408022204193609
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.1343656876906479
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.009039561076075281
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.01838602425536992
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor0.0212111399466195
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.03246213755096458
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.03490918684378878
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.03353608444165205
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.02395888328362549
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.03987850443595444
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.023648220833491263
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.0969255028222339
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.1369600391564878
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.0015876815773966577
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.08245663613308013
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.003867768044237981
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.03852275064643738
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.10141037912037926
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor1.537651810731394
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.7955702095640347
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor0.99990197153221
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor1.0747402980254837
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.8429626848401945
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.9999154396270825
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.9707542724298687
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor0.8665480177200532
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.7198144351928469
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.53668942235784
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.8163368175838699
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.8366166112609881
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.9110306714164951
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor0.8648020197820525
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1.2448144003728383
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor1.1609604030521974
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.43402887834466336
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.505762921059863
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor0.6065250466575809
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor0.573234840693271
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.5326959255440974
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.5475883290595014
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor0.6482699848452922
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor0.5780204900964334
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.24402289556552226
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.20534710066493467
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.3218024658286529
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.41325752573796715
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.3296799849369983
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.4365111906874731
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.4510391708441034
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.6415979501706145
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.02224274558316061
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.01522523073579785
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor0.019880222678445594
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.01824092693416473
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.01702006895519612
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.016491327570450548
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.023750253047644086
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.01642603519345296
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.48302621490198616
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.5606639075630631
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor0.6622063918994383
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.576280310712363
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.4726982108787714
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.5038653471506782
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor0.5803614628265289
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.4246571830989704
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor502.3562212228906
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor251.7738384368353
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor402.59803651259165
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor506.1466252632945
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor11.247702783628764
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix Descriptor251.7738384368353
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor4.87337662337643
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.1581793354687244
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.003515096343749431
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor-8.298116347534954
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor617.7161044595113
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor13.727024543544694
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor28.91713038306349
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix Descriptor502.48571689838195
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix Descriptor251.8117936557237
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix Descriptor402.66249861846717
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor506.30650617961965
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor11.251255692880436
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix Descriptor251.8117936557237
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix Descriptor4.912443361591272
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.15819755144694733
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.003515501143265496
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor-8.297598156064693
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor617.7874734913445
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor13.728610522029877
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor28.917650269285332
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor657.0950553109362
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor325.7308362953323
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor516.3596793506476
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor655.6960389887645
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor14.57102308863921
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix Descriptor325.7308362953323
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-3.3134597104067325
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.19293531963196411
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.00428745154737698
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-7.404301249591243
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor759.2938131450107
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor16.873195847666906
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor29.845749636371202
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor533.4819256361119
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor264.2533841772999
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor416.638831889268
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor531.0564555324454
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor11.801254567387671
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix Descriptor264.2533841772999
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-4.975157281512111
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.1696486732510447
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.0037699705166898824
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-7.983115237301133
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor624.1658316479555
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor13.870351814399012
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor28.963872400089063
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor715.1773923733002
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor351.4574683796593
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor560.1872862493153
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor712.1024939583042
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor15.82449986574009
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix Descriptor351.4574683796593
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-8.53951907312728
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.19979891844972184
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.0044399759655493745
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-7.246997216761008
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor880.2858088603598
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor19.56190686356355
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor30.511109868919203
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor519.1173446878759
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor259.53631882253933
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor406.05277982346183
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor519.0944944215571
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor11.535433209367941
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix Descriptor259.53631882253933
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-0.04470704279714255
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.1706085497749987
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.003791301106111082
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-7.957725881696581
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor612.9621024071179
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor13.621380053491508
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor28.882363998923683
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor712.6099707604756
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor353.5472533227937
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor510.6270774177098
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor712.7553946707803
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor15.839008770461785
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix Descriptor353.5472533227937
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.26176303854822436
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.27411560587470485
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.006091457908326775
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-5.823924040467982
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor730.7402703487788
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor16.23867267441731
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor29.67326140181744
PaDEL2DBCUTw-1lnhigh lowest atom weighted BCUTS BCUTDescriptor11.993242685026324
PaDEL2DBCUTw-1hnlow highest atom weighted BCUTS BCUTDescriptor31.97307581941813
PaDEL2DBCUTc-1lnhigh lowest partial charge weighted BCUTS BCUTDescriptor-0.3860132855853893
PaDEL2DBCUTc-1hnlow highest partial charge weighted BCUTS BCUTDescriptor0.3580841214527468
PaDEL2DBCUTp-1lnhigh lowest polarizability weighted BCUTS BCUTDescriptor-0.0010000000000148007
PaDEL2DBCUTp-1hnlow highest polarizability weighted BCUTS BCUTDescriptor12.092455127447398
PaDEL2DnBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count Descriptor47.0
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count Descriptor66.0
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count Descriptor60.0
PaDEL2DnBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count Descriptor30.0
PaDEL2DnBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count Descriptor11.0
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count Descriptor6.0
PaDEL2DnBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count Descriptor6.0
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsQNumber of quadruple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count Descriptor36.0
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol Descriptor37.618933000000006
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor24
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types Descriptor4
PaDEL2DSCH-3Simple chain, order 3Chi Chain Descriptor0.0
PaDEL2DSCH-4Simple chain, order 4Chi Chain Descriptor0.0
PaDEL2DSCH-5Simple chain, order 5Chi Chain Descriptor0.0
PaDEL2DSCH-6Simple chain, order 6Chi Chain Descriptor0.3481103513172724
PaDEL2DSCH-7Simple chain, order 7Chi Chain Descriptor0.6839548109624101
PaDEL2DVCH-3Valence chain, order 3Chi Chain Descriptor0.0
PaDEL2DVCH-4Valence chain, order 4Chi Chain Descriptor0.0
PaDEL2DVCH-5Valence chain, order 5Chi Chain Descriptor0.0
PaDEL2DVCH-6Valence chain, order 6Chi Chain Descriptor0.12171027390020017
PaDEL2DVCH-7Valence chain, order 7Chi Chain Descriptor0.17668006136306377
PaDEL2DSC-3Simple cluster, order 3Chi Cluster Descriptor5.084633910990333
PaDEL2DSC-4Simple cluster, order 4Chi Cluster Descriptor0.5773502691896258
PaDEL2DSC-5Simple cluster, order 5Chi Cluster Descriptor1.1226544240588832
PaDEL2DSC-6Simple cluster, order 6Chi Cluster Descriptor0.23570226039551587
PaDEL2DVC-3Valence cluster, order 3Chi Cluster Descriptor1.0970184044701439
PaDEL2DVC-4Valence cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DVC-5Valence cluster, order 5Chi Cluster Descriptor0.15247527243577325
PaDEL2DVC-6Valence cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DSPC-4Simple path cluster, order 4Chi Path Cluster Descriptor8.252659578199331
PaDEL2DSPC-5Simple path cluster, order 5Chi Path Cluster Descriptor12.47910365426672
PaDEL2DSPC-6Simple path cluster, order 6Chi Path Cluster Descriptor18.412815836426784
PaDEL2DVPC-4Valence path cluster, order 4Chi Path Cluster Descriptor2.0913025657023687
PaDEL2DVPC-5Valence path cluster, order 5Chi Path Cluster Descriptor2.5738716041352636
PaDEL2DVPC-6Valence path cluster, order 6Chi Path Cluster Descriptor2.8919943958448897
PaDEL2DSP-0Simple path, order 0PaDEL Chi Path Descriptor30.940582342009534
PaDEL2DSP-1Simple path, order 1PaDEL Chi Path Descriptor20.29086346696349
PaDEL2DSP-2Simple path, order 2PaDEL Chi Path Descriptor20.44048472445635
PaDEL2DSP-3Simple path, order 3PaDEL Chi Path Descriptor15.511401722395858
PaDEL2DSP-4Simple path, order 4PaDEL Chi Path Descriptor12.75441560828426
PaDEL2DSP-5Simple path, order 5PaDEL Chi Path Descriptor10.964087093468446
PaDEL2DSP-6Simple path, order 6PaDEL Chi Path Descriptor7.461030664015195
PaDEL2DSP-7Simple path, order 7PaDEL Chi Path Descriptor5.603306928284727
PaDEL2DASP-0Average simple path, order 0PaDEL Chi Path Descriptor0.6875684964891008
PaDEL2DASP-1Average simple path, order 1PaDEL Chi Path Descriptor0.43172049929709555
PaDEL2DASP-2Average simple path, order 2PaDEL Chi Path Descriptor0.2920069246350907
PaDEL2DASP-3Average simple path, order 3PaDEL Chi Path Descriptor0.17626592866358928
PaDEL2DASP-4Average simple path, order 4PaDEL Chi Path Descriptor0.11188083866916018
PaDEL2DASP-5Average simple path, order 5PaDEL Chi Path Descriptor0.07309391395645631
PaDEL2DASP-6Average simple path, order 6PaDEL Chi Path Descriptor0.04692472115732827
PaDEL2DASP-7Average simple path, order 7PaDEL Chi Path Descriptor0.031129482934915152
PaDEL2DVP-0Valence path, order 0PaDEL Chi Path Descriptor21.277859164613425
PaDEL2DVP-1Valence path, order 1PaDEL Chi Path Descriptor12.337833990491239
PaDEL2DVP-2Valence path, order 2PaDEL Chi Path Descriptor9.12145118778815
PaDEL2DVP-3Valence path, order 3PaDEL Chi Path Descriptor6.322633957676765
PaDEL2DVP-4Valence path, order 4PaDEL Chi Path Descriptor4.226482297197152
PaDEL2DVP-5Valence path, order 5PaDEL Chi Path Descriptor2.8720304487643773
PaDEL2DVP-6Valence path, order 6PaDEL Chi Path Descriptor1.5582721591012543
PaDEL2DVP-7Valence path, order 7PaDEL Chi Path Descriptor0.8781045686522685
PaDEL2DAVP-0Average valence path, order 0PaDEL Chi Path Descriptor0.4728413147691872
PaDEL2DAVP-1Average valence path, order 1PaDEL Chi Path Descriptor0.26250710618066464
PaDEL2DAVP-2Average valence path, order 2PaDEL Chi Path Descriptor0.1303064455398307
PaDEL2DAVP-3Average valence path, order 3PaDEL Chi Path Descriptor0.07184811315541778
PaDEL2DAVP-4Average valence path, order 4PaDEL Chi Path Descriptor0.03707440611576449
PaDEL2DAVP-5Average valence path, order 5PaDEL Chi Path Descriptor0.019146869658429183
PaDEL2DAVP-6Average valence path, order 6PaDEL Chi Path Descriptor0.0098004538308255
PaDEL2DAVP-7Average valence path, order 7PaDEL Chi Path Descriptor0.004878358714734825
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor49.79137085283945
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor64.95702840495272
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor63.89803921568623
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor64.82000000000005
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor75.06890239520962
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional Descriptor470.8214904191617
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor0.7779901695756164
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor1.0149535688273863
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor0.9984068627450974
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor1.0128125000000008
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor1.1729515999251503
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional Descriptor7.356585787799402
PaDEL2DCrippenLogPCrippen's LogPCrippen Descriptor0.9891699999999934
PaDEL2DCrippenMRCrippen's molar refractivityCrippen Descriptor145.50100000000006
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix Descriptor615.3554146315041
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix Descriptor909.0147110544801
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix Descriptor1232.7108292630082
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix Descriptor27.39357398362241
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix Descriptor615.3554146315041
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.12524147705421626
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.0027831439345381392
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor-9.348802149617208
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix Descriptor903.9446283863064
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor20.087658408584584
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor30.630456480290174
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index Descriptor-489280606
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor3.0
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor7.0
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor28.0
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor4.0
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor2.0
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor2.0
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor2.0
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor1.0
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor15.0
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor15.0
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type Descriptor15.0
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor11.0
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor2.0
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type Descriptor1.0
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type Descriptor4.0
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type Descriptor2.0
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type Descriptor4.0
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor2.0
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type Descriptor2.0
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type Descriptor1.493198180460136
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.9632812081789126
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.5299169722812234
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor9.289044124270767
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor9.289044124270767
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.38630508197634844
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.38630508197634844
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.5299169722812234
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.5765697395611649
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.5765697395611649
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.5769761262025641
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.5769761262025641
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.5299169722812234
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.7171534048137533
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.7171534048137533
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type DescriptorInfinity
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type Descriptor1.6377728225013513
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type DescriptorInfinity
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type Descriptor0.012345666414363412
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type Descriptor1.7976931348623157E308
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type DescriptorInfinity
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor0.0
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type DescriptorInfinity
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor0.0
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type DescriptorInfinity
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom Descriptor30.3333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.67407
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom Descriptor0.17407
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom Descriptor0.54792
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom Descriptor0.65259
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom Descriptor0.4374
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom Descriptor0.47246
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom Descriptor0.62381
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom Descriptor0.11051
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom Descriptor0.07545
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom Descriptor-0.03506
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom Descriptor0.02878
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom Descriptor1.03291
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.31862
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom Descriptor0.1011
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom Descriptor0.21429
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom Descriptor0.05494
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom Descriptor65.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor1.46111
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom Descriptor26.75
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.59444
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom Descriptor39.0
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.86667
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom Descriptor12.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom Descriptor0.27222
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom Descriptor3.5
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom Descriptor0.07778
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom Descriptor7.51264
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom Descriptor0.16695
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom Descriptor20.29079
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom Descriptor12.77814
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom Descriptor0.28396
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom Descriptor2.12321
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom Descriptor0.04718
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom Descriptor2.55321
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom Descriptor0.05674
PaDEL2DFMFComplexity of a moleculeFMFDescriptor0.5
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity Descriptor229.17
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count Descriptor11
PaDEL2DnHBAcc2Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)PaDEL HBond Acceptor Count Descriptor13
PaDEL2DnHBAcc3Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)PaDEL HBond Acceptor Count Descriptor13
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count Descriptor13
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count Descriptor3
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count Descriptor4
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio Descriptor0.0
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content Descriptor2.016778108633159
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content Descriptor3.2623950333085068
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content Descriptor3.990976134606799
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content Descriptor4.85594873517385
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content Descriptor5.0625
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content Descriptor5.1875
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content Descriptor129.07379895252217
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content Descriptor208.79328213174443
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content Descriptor255.42247261483513
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content Descriptor310.7807190511264
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content Descriptor324.0
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content Descriptor332.0
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.3361296847721931
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.5437325055514178
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6651626891011332
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.8093247891956418
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.84375
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.8645833333333334
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content Descriptor3.983221891366841
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content Descriptor2.7376049666914932
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content Descriptor2.009023865393201
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content Descriptor1.1440512648261496
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.9375
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.8125
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.3130212316672643
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.5063516443083056
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6194336699023103
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.7536848240718859
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.7857433490239102
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.8051444193701797
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor25.395258326226283
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor36.37755903964644
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor45.12053225522594
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor49.735520601791954
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor51.31742235362499
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor53.19194559925
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor140.03692496379074
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor94.10386424869662
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor64.54348769504581
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor49.87349367586924
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor46.1875
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor41.4375
PaDEL2DKier1First kappa shape index Kappa Shape Indices Descriptor39.43866002716161
PaDEL2DKier2Second kappa shape index Kappa Shape Indices Descriptor16.60326530612245
PaDEL2DKier3Third kappa (κ) shape index Kappa Shape Indices Descriptor10.022727272727273
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain Descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System Descriptor43
PaDEL2DMLogPMannhold LogPMannhold Log PDescriptor2.67
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMc Gowan Volume Descriptor4.075400000000007
PaDEL2DMDEC-11Molecular distance edge between all primary carbonsMDEDescriptor0.0
PaDEL2DMDEC-12Molecular distance edge between all primary and secondary carbonsMDEDescriptor0.0
PaDEL2DMDEC-13Molecular distance edge between all primary and tertiary carbonsMDEDescriptor0.0
PaDEL2DMDEC-14Molecular distance edge between all primary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-22Molecular distance edge between all secondary carbons MDEDescriptor16.86494214362814
PaDEL2DMDEC-23Molecular distance edge between all secondary and tertiary carbonsMDEDescriptor33.72618324981284
PaDEL2DMDEC-24Molecular distance edge between all secondary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-33Molecular distance edge between all tertiary carbonsMDEDescriptor12.398944442777744
PaDEL2DMDEC-34Molecular distance edge between all tertiary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-44Molecular distance edge between all quaternary carbons MDEDescriptor0.0
PaDEL2DMDEO-11Molecular distance edge between all primary oxygens MDEDescriptor3.178959893412681
PaDEL2DMDEO-12Molecular distance edge between all primary and secondary oxygens MDEDescriptor0.0
PaDEL2DMDEO-22Molecular distance edge between all secondary oxygens MDEDescriptor0.0
PaDEL2DMDEN-11Molecular distance edge between all primary nitrogensMDEDescriptor0.0
PaDEL2DMDEN-12Molecular distance edge between all primary and secondary nitrogens MDEDescriptor0.3496090191491463
PaDEL2DMDEN-13Molecular distance edge between all primary and tertiary niroqens MDEDescriptor0.0
PaDEL2DMDEN-22Molecular distance edge between all secondary nitroqens MDEDescriptor1.29482790773499
PaDEL2DMDEN-23Molecular distance edge between all secondary and tertiary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-33Molecular distance edge between all tertiary nitrogensMDEDescriptor0.0
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFERDescriptor1.336
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFERDescriptor2.8350000000000004
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFERDescriptor2.8610000000000007
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFERDescriptor5.871
PaDEL2DMLFER_EExcessive molar refractionMLFERDescriptor5.304
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFERDescriptor20.373000000000005
PaDEL2DMPC2Molecular path count of order 2Path Count Descriptor70.0
PaDEL2DMPC3Molecular path count of order 3Path Count Descriptor88.0
PaDEL2DMPC4Molecular path count of order 4Path Count Descriptor114.0
PaDEL2DMPC5Molecular path count of order 5Path Count Descriptor150.0
PaDEL2DMPC6Molecular path count of order 6Path Count Descriptor159.0
PaDEL2DMPC7Molecular path count of order 7Path Count Descriptor180.0
PaDEL2DMPC8Molecular path count of order 8Path Count Descriptor183.0
PaDEL2DMPC9Molecular path count of order 9Path Count Descriptor214.0
PaDEL2DMPC10Molecular path count of order 10Path Count Descriptor230.0
PaDEL2DTPCTotal path count (up to order 10)Path Count Descriptor1480.0
PaDEL2DpiPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count Descriptor4.23410650459726
PaDEL2DpiPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count Descriptor4.962844630259907
PaDEL2DpiPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count Descriptor5.540282672102834
PaDEL2DpiPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count Descriptor6.164103966248423
PaDEL2DpiPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count Descriptor6.812413848689521
PaDEL2DpiPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count Descriptor7.199538306013035
PaDEL2DpiPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count Descriptor7.685975761760827
PaDEL2DpiPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count Descriptor8.053777811914022
PaDEL2DpiPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count Descriptor8.561911087048786
PaDEL2DpiPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count Descriptor8.951022264040628
PaDEL2DTpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count Descriptor9.975514657224005
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count Descriptor14.522087468327703
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number Descriptor0.999000000999
PaDEL2DnRingNumber of ringsRing Count Descriptor5.0
PaDEL2Dn3RingNumber of 3-membered ringsRing Count Descriptor0.0
PaDEL2Dn4RingNumber of 4-membered ringsRing Count Descriptor0.0
PaDEL2Dn5RingNumber of 5-membered ringsRing Count Descriptor0.0
PaDEL2Dn6RingNumber of 6-membered ringsRing Count Descriptor5.0
PaDEL2Dn7RingNumber of 7-membered ringsRing Count Descriptor0.0
PaDEL2Dn8RingNumber of 8-membered ringsRing Count Descriptor0.0
PaDEL2Dn9RingNumber of 9-membered ringsRing Count Descriptor0.0
PaDEL2Dn10RingNumber of 10-membered ringsRing Count Descriptor0.0
PaDEL2Dn11RingNumber of 11-membered ringsRing Count Descriptor0.0
PaDEL2Dn12RingNumber of 12-membered ringsRing Count Descriptor0.0
PaDEL2DnG12RingNumber of >12-membered ringsRing Count Descriptor0.0
PaDEL2DnFRingNumber of fused ringsRing Count Descriptor1.0
PaDEL2DnF4RingNumber of 4-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF5RingNumber of 5-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF7RingNumber of 7-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count Descriptor1.0
PaDEL2DnF11RingNumber of 11-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF12RingNumber of 12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count Descriptor6.0
PaDEL2DnT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count Descriptor5.0
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count Descriptor1.0
PaDEL2DnT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor7.0
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor0.14893617021276595
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor12.0
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor0.2553191489361702
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five Descriptor2
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological Descriptor999999.0
PaDEL2DtopoDiameterTopological diameter (maximum atom eccentricity)Topological Descriptor9.99999999E8
PaDEL2DtopoShapePetitjean topological shape index Topological Descriptor999.000999000999
PaDEL2DGGI1Topological charge index of order 1Topological Charge Descriptor12.0
PaDEL2DGGI2Topological charge index of order 2Topological Charge Descriptor6.222222222222209
PaDEL2DGGI3Topological charge index of order 3Topological Charge Descriptor3.4375
PaDEL2DGGI4Topological charge index of order 4Topological Charge Descriptor3.404444444444444
PaDEL2DGGI5Topological charge index of order 5Topological Charge Descriptor2.076388888888886
PaDEL2DGGI6Topological charge index of order 6Topological Charge Descriptor1.2987755102040819
PaDEL2DGGI7Topological charge index of order 7Topological Charge Descriptor0.7395833333333328
PaDEL2DGGI8Topological charge index of order 8Topological Charge Descriptor0.4880322499370114
PaDEL2DGGI9Topological charge index of order 9Topological Charge Descriptor0.4418750000000002
PaDEL2DGGI10Topological charge index of order 10Topological Charge Descriptor0.35904499540863155
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge Descriptor0.2553191489361702
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge Descriptor0.0888888888888887
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge Descriptor0.04708904109589041
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge Descriptor0.04933977455716586
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge Descriptor0.0319444444444444
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge Descriptor0.02278553526673828
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge Descriptor0.012751436781609187
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge Descriptor0.010383664892276838
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge Descriptor0.011046875000000005
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge Descriptor0.00854869036687218
PaDEL2DJGTGlobal topological charge indexTopological Charge Descriptor0.5831606752244123
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix Descriptor9.787087978638699E9
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix Descriptor1.8574175582184376E10
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix Descriptor1.9574175957277397E10
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix Descriptor4.349816879394977E8
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix Descriptor709.782712893384
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor3.7872831634088038
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor0.0841618480757512
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor5.992420133751642
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor424.58057493654377
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor9.43512388747875
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor27.229958096098528
PaDEL2DTopoPSATopological polar surface areaTPSADescriptor247.07999999999998
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdj Ma Descriptor6.491853096329675
PaDEL2DMWC2Molecular walk count of order 2 (ln(1+x)Walk Count Descriptor5.459585514144159
PaDEL2DMWC3Molecular walk count of order 3 (ln(1+x)Walk Count Descriptor6.311734809152915
PaDEL2DMWC4Molecular walk count of order 4 (ln(1+x)Walk Count Descriptor7.215975002651466
PaDEL2DMWC5Molecular walk count of order 5 (ln(1+x)Walk Count Descriptor8.08794755464267
PaDEL2DMWC6Molecular walk count of order 6 (ln(1+x)Walk Count Descriptor8.990566138131577
PaDEL2DMWC7Molecular walk count of order 7 (ln(1+x)Walk Count Descriptor9.871325865727732
PaDEL2DMWC8Molecular walk count of order 8 (ln(1+x)Walk Count Descriptor10.77266571229609
PaDEL2DMWC9Molecular walk count of order 9 (ln(1+x)Walk Count Descriptor11.658591681891881
PaDEL2DMWC10Molecular walk count of order 10 (ln(1+x)Walk Count Descriptor12.559236934324103
PaDEL2DTWCTotal walk count (up to order 10)Walk Count Descriptor172.9276292129626
PaDEL2DSRW2Self-returning walk count of order 2 (ln(1+x)Walk Count Descriptor4.553876891600541
PaDEL2DSRW3Self-returning walk count of order 3 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW4Self-returning walk count of order 4 (ln(1+x)Walk Count Descriptor5.926926025970411
PaDEL2DSRW5Self-returning walk count of order 5 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW6Self-returning walk count of order 6 (ln(1+x)Walk Count Descriptor7.4815557019095165
PaDEL2DSRW7Self-returning walk count of order 7 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW8Self-returning walk count of order 8 (ln(1+x)Walk Count Descriptor9.119868468812108
PaDEL2DSRW9Self-returning walk count of order 9 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW10Self-returning walk count of order 10 (ln(1+x)Walk Count Descriptor10.804766164289779
PaDEL2DTSRWTotal self-return walk count (up to order 10) (ln(1+x))Walk Count Descriptor11.013303511711563
PaDEL2DMWMolecular weightPaDEL Weight Descriptor663.0470431280006
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight Descriptor10.36011004887501
PaDEL2DWTPT-1Molecular IDPaDEL Weighted Path Descriptor89.52414954301912
PaDEL2DWTPT-2Molecular ID / number of atomsPaDEL Weighted Path Descriptor1.9894255454004248
PaDEL2DWTPT-3Sum of path lengths starting from heteroatomsPaDEL Weighted Path Descriptor43.05526254099754
PaDEL2DWTPT-4Sum of path lengths starting from oxygensPaDEL Weighted Path Descriptor19.473147058560087
PaDEL2DWTPT-5Sum of path lengths starting from nitrogensPaDEL Weighted Path Descriptor15.024616489780039
PaDEL2DWPATHWeiner path number Wiener Numbers Descriptor8.7000007999E10
PaDEL2DWPOLWeiner polarity number Wiener Numbers Descriptor73.0
PaDEL2DXLogPXLogPXLog PDescriptor5.460000000000001
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index Descriptor234.0
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DISCLAIMER

TICToK is a database of tattoo ink chemicals compiled from different regulatory resources. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on tattoo ink chemicals is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.