Secondary metabolite: Erinacine A



Erinacine A
Summary
Molecular formula: C25H36O6
SMILES: O=CC1=CC=C2[C@@]([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C
InChI: InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21+,22-,23+,24-,25-/m1/s1
InChIKey: LPPCHLAEVDUIIW-NLLUTMDRSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names:
erinacine a
Chemical structure download



Erinacine A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 432.56
Log P RDKit 2.82
Topological polar surface area (Å2) RDKit 96.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 18
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.72
Shape complexity RDKit 0.72
Number of rotatable bonds SwissADME 4
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4



Erinacine A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.59



Erinacine A
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes



Erinacine A
Descriptors
Tool Type Descriptor Description Descriptor class Result
PaDEL2D nAcidNumber of acidic groups. The list of acidic groups is defined by these SMARTS "$([O;H1]-[C,S,P]=O)", "$([*;-;!$(*~[*;+])])", "$([NH](S(=O)=O)C(F)(F)F)", and "$(n1nnnc1)" originally presented in JOELibAcidic Group Count descriptor0
PaDEL2D ALogPGhose-Crippen LogKowALOGP descriptor0.111
PaDEL2D ALogp2Square of ALogPALOGP descriptor0.0123
PaDEL2D AMRMolar refractivityALOGP descriptor119.6226
PaDEL2D apolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor72.8165
PaDEL2D naAromAtomNumber of aromatic atomsAromatic Atoms Count descriptor0
PaDEL2D nAromBondNumber of aromatic bondsAromatic Bonds Count descriptor0
PaDEL2D nAtomNumber of atomsAtom Count descriptor67
PaDEL2D nHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor31
PaDEL2D nHNumber of hydrogen atomsAtom Count descriptor36
PaDEL2D nBNumber of boron atomsAtom Count descriptor0
PaDEL2D nCNumber of carbon atomsAtom Count descriptor25
PaDEL2D nNNumber of nitrogen atomsAtom Count descriptor0
PaDEL2D nONumber of oxygen atomsAtom Count descriptor6
PaDEL2D nSNumber of sulphur atomsAtom Count descriptor0
PaDEL2D nPNumber of phosphorus atomsAtom Count descriptor0
PaDEL2D nFNumber of fluorine atomsAtom Count descriptor0.0
PaDEL2D nClNumber of chlorine atomsAtom Count descriptor0.0
PaDEL2D nBrNumber of bromine atomsAtom Count descriptor0.0
PaDEL2D nINumber of iodine atomsAtom Count descriptor0.0
PaDEL2D nXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor0.0
PaDEL2D ATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor5178.9893
PaDEL2D ATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5736.0939
PaDEL2D ATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor9149.7155
PaDEL2D ATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor11867.4414
PaDEL2D ATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor11178.5345
PaDEL2D ATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor10660.5405
PaDEL2D ATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor10860.1644
PaDEL2D ATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor9844.5885
PaDEL2D ATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor8227.3311
PaDEL2D ATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor13005.282
PaDEL2D ATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor17465.6247
PaDEL2D ATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor28283.2282
PaDEL2D ATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor37383.8731
PaDEL2D ATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor39389.1908
PaDEL2D ATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor38742.4509
PaDEL2D ATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor39123.6337
PaDEL2D ATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor36155.3868
PaDEL2D ATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor28275.4065
PaDEL2D ATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor510.4879
PaDEL2D ATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor539.6198
PaDEL2D ATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1025.904
PaDEL2D ATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1525.6997
PaDEL2D ATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1925.4566
PaDEL2D ATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1925.765
PaDEL2D ATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1880.655
PaDEL2D ATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2173.465
PaDEL2D ATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1775.0423
PaDEL2D ATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor89.5878
PaDEL2D ATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor121.5774
PaDEL2D ATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor201.2186
PaDEL2D ATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor274.1272
PaDEL2D ATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor303.2446
PaDEL2D ATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor303.5235
PaDEL2D ATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor305.6688
PaDEL2D ATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor290.0199
PaDEL2D ATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor224.3043
PaDEL2D ATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor10939.6021
PaDEL2D ATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor10131.9968
PaDEL2D ATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor20361.1393
PaDEL2D ATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor30630.9713
PaDEL2D ATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor40654.1862
PaDEL2D ATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor41714.0471
PaDEL2D ATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor39987.0141
PaDEL2D ATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor48215.2708
PaDEL2D ATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor39414.2854
PaDEL2D ATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor283.9028
PaDEL2D ATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor193.6528
PaDEL2D ATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor337.7361
PaDEL2D ATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor593.3403
PaDEL2D ATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor645.3472
PaDEL2D ATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor574.7083
PaDEL2D ATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor577.4444
PaDEL2D ATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor699.875
PaDEL2D ATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor631.2639
PaDEL2D AATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor77.2983
PaDEL2D AATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor81.9442
PaDEL2D AATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor68.2815
PaDEL2D AATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor59.6354
PaDEL2D AATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor43.8374
PaDEL2D AATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor41.0021
PaDEL2D AATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor42.7566
PaDEL2D AATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor33.7143
PaDEL2D AATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor34.7145
PaDEL2D AATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor194.1087
PaDEL2D AATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor249.5089
PaDEL2D AATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor211.0689
PaDEL2D AATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor187.8587
PaDEL2D AATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor154.4674
PaDEL2D AATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor149.0094
PaDEL2D AATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor154.0301
PaDEL2D AATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor123.8198
PaDEL2D AATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor119.3055
PaDEL2D AATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6192
PaDEL2D AATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.7089
PaDEL2D AATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.656
PaDEL2D AATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6668
PaDEL2D AATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5508
PaDEL2D AATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4068
PaDEL2D AATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4042
PaDEL2D AATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4434
PaDEL2D AATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4896
PaDEL2D AATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.3371
PaDEL2D AATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.7368
PaDEL2D AATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.5016
PaDEL2D AATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.3775
PaDEL2D AATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.1892
PaDEL2D AATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.1674
PaDEL2D AATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.2034
PaDEL2D AATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.9932
PaDEL2D AATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.9464
PaDEL2D AATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor163.2776
PaDEL2D AATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor144.7428
PaDEL2D AATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor151.9488
PaDEL2D AATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.9245
PaDEL2D AATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor159.4282
PaDEL2D AATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor160.4386
PaDEL2D AATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor157.4292
PaDEL2D AATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor165.1208
PaDEL2D AATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor166.305
PaDEL2D AATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.2374
PaDEL2D AATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.7665
PaDEL2D AATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.5204
PaDEL2D AATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.9816
PaDEL2D AATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.5308
PaDEL2D AATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.2104
PaDEL2D AATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.2734
PaDEL2D AATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.3968
PaDEL2D AATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor2.6636
PaDEL2D ATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor1.1217
PaDEL2D ATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.4889
PaDEL2D ATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.3042
PaDEL2D ATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.5248
PaDEL2D ATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.3105
PaDEL2D ATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.042
PaDEL2D ATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0429
PaDEL2D ATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.058
PaDEL2D ATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.1088
PaDEL2D ATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2386.3691
PaDEL2D ATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor71.6969
PaDEL2D ATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor393.5933
PaDEL2D ATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-261.6321
PaDEL2D ATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-829.8997
PaDEL2D ATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor144.1915
PaDEL2D ATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-719.6967
PaDEL2D ATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor285.5488
PaDEL2D ATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor675.452
PaDEL2D ATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3370.2475
PaDEL2D ATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor233.4177
PaDEL2D ATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor845.9278
PaDEL2D ATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-897.7666
PaDEL2D ATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1003.09
PaDEL2D ATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor325.3409
PaDEL2D ATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-2154.5706
PaDEL2D ATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor196.4909
PaDEL2D ATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor296.6065
PaDEL2D ATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.8004
PaDEL2D ATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.413
PaDEL2D ATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0012
PaDEL2D ATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.0492
PaDEL2D ATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.3311
PaDEL2D ATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9163
PaDEL2D ATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0283
PaDEL2D ATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.4748
PaDEL2D ATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0166
PaDEL2D ATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor15.2648
PaDEL2D ATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.0768
PaDEL2D ATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor4.1111
PaDEL2D ATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-3.1948
PaDEL2D ATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-2.3183
PaDEL2D ATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.2771
PaDEL2D ATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-12.2553
PaDEL2D ATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.6226
PaDEL2D ATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-1.9809
PaDEL2D ATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor85.8829
PaDEL2D ATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor5.6991
PaDEL2D ATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor22.879
PaDEL2D ATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-14.3827
PaDEL2D ATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-8.5065
PaDEL2D ATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor14.2645
PaDEL2D ATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-71.1452
PaDEL2D ATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-6.3066
PaDEL2D ATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-16.6874
PaDEL2D ATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor109.2755
PaDEL2D ATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-12.9779
PaDEL2D ATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-9.635
PaDEL2D ATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor46.0834
PaDEL2D ATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor5.5157
PaDEL2D ATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor11.4096
PaDEL2D ATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.0053
PaDEL2D ATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-8.4612
PaDEL2D ATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor8.6911
PaDEL2D AATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0167
PaDEL2D AATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.007
PaDEL2D AATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0023
PaDEL2D AATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0026
PaDEL2D AATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0012
PaDEL2D AATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0002
PaDEL2D AATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0002
PaDEL2D AATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0002
PaDEL2D AATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0005
PaDEL2D AATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor35.6174
PaDEL2D AATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.0242
PaDEL2D AATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2.9373
PaDEL2D AATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1.3147
PaDEL2D AATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-3.2545
PaDEL2D AATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.5546
PaDEL2D AATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-2.8335
PaDEL2D AATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.9779
PaDEL2D AATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor2.85
PaDEL2D AATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor50.3022
PaDEL2D AATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3.3345
PaDEL2D AATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor6.3129
PaDEL2D AATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-4.5114
PaDEL2D AATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-3.9337
PaDEL2D AATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.2513
PaDEL2D AATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-8.4826
PaDEL2D AATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.6729
PaDEL2D AATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.2515
PaDEL2D AATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0866
PaDEL2D AATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0059
PaDEL2D AATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0
PaDEL2D AATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0153
PaDEL2D AATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0013
PaDEL2D AATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0035
PaDEL2D AATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0001
PaDEL2D AATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0016
PaDEL2D AATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0001
PaDEL2D AATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.2278
PaDEL2D AATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0154
PaDEL2D AATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0307
PaDEL2D AATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0161
PaDEL2D AATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0091
PaDEL2D AATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0088
PaDEL2D AATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0482
PaDEL2D AATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0021
PaDEL2D AATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0084
PaDEL2D AATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.2818
PaDEL2D AATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0814
PaDEL2D AATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.1707
PaDEL2D AATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0723
PaDEL2D AATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0334
PaDEL2D AATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0549
PaDEL2D AATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.2801
PaDEL2D AATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0216
PaDEL2D AATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0704
PaDEL2D AATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.631
PaDEL2D AATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.1854
PaDEL2D AATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0719
PaDEL2D AATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.2316
PaDEL2D AATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0216
PaDEL2D AATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0439
PaDEL2D AATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0079
PaDEL2D AATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.029
PaDEL2D AATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0367
PaDEL2D MATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.4172
PaDEL2D MATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.1356
PaDEL2D MATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.1575
PaDEL2D MATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0727
PaDEL2D MATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0097
PaDEL2D MATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0101
PaDEL2D MATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0119
PaDEL2D MATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0274
PaDEL2D MATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0288
PaDEL2D MATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0825
PaDEL2D MATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0369
PaDEL2D MATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0914
PaDEL2D MATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.0156
PaDEL2D MATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.0796
PaDEL2D MATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.0275
PaDEL2D MATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.08
PaDEL2D MATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0663
PaDEL2D MATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.1255
PaDEL2D MATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.0897
PaDEL2D MATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0782
PaDEL2D MATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.0249
PaDEL2D MATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.1686
PaDEL2D MATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.0134
PaDEL2D MATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.0249
PaDEL2D MATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0681
PaDEL2D MATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0001
PaDEL2D MATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.177
PaDEL2D MATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.015
PaDEL2D MATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0407
PaDEL2D MATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0013
PaDEL2D MATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0188
PaDEL2D MATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0008
PaDEL2D MATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0675
PaDEL2D MATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.1347
PaDEL2D MATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0705
PaDEL2D MATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0399
PaDEL2D MATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0384
PaDEL2D MATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.2118
PaDEL2D MATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0094
PaDEL2D MATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0367
PaDEL2D MATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0635
PaDEL2D MATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.1332
PaDEL2D MATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0564
PaDEL2D MATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.026
PaDEL2D MATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0428
PaDEL2D MATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.2185
PaDEL2D MATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0168
PaDEL2D MATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0549
PaDEL2D MATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.1137
PaDEL2D MATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0441
PaDEL2D MATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.142
PaDEL2D MATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0133
PaDEL2D MATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0269
PaDEL2D MATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0048
PaDEL2D MATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0178
PaDEL2D MATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0225
PaDEL2D GATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.3369
PaDEL2D GATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.0149
PaDEL2D GATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.8112
PaDEL2D GATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.9757
PaDEL2D GATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.7208
PaDEL2D GATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.6626
PaDEL2D GATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.8262
PaDEL2D GATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.9953
PaDEL2D GATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.9476
PaDEL2D GATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.9031
PaDEL2D GATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.0273
PaDEL2D GATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.0709
PaDEL2D GATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.9263
PaDEL2D GATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.0107
PaDEL2D GATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.9438
PaDEL2D GATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.9094
PaDEL2D GATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.1128
PaDEL2D GATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.9734
PaDEL2D GATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.1586
PaDEL2D GATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.0914
PaDEL2D GATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.995
PaDEL2D GATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.2184
PaDEL2D GATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.943
PaDEL2D GATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.9115
PaDEL2D GATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8747
PaDEL2D GATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9054
PaDEL2D GATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.7834
PaDEL2D GATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9291
PaDEL2D GATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.6992
PaDEL2D GATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.6679
PaDEL2D GATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9503
PaDEL2D GATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.0337
PaDEL2D GATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2135
PaDEL2D GATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.0253
PaDEL2D GATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.1884
PaDEL2D GATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.0681
PaDEL2D GATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.9838
PaDEL2D GATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.2775
PaDEL2D GATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.9442
PaDEL2D GATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.9465
PaDEL2D GATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.2344
PaDEL2D GATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.0378
PaDEL2D GATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.1848
PaDEL2D GATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.0563
PaDEL2D GATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.971
PaDEL2D GATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.2764
PaDEL2D GATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.9447
PaDEL2D GATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.9604
PaDEL2D GATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.8852
PaDEL2D GATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.767
PaDEL2D GATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.6714
PaDEL2D GATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.7501
PaDEL2D GATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.5809
PaDEL2D GATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.5619
PaDEL2D GATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.9421
PaDEL2D GATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.133
PaDEL2D SpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor274.5736
PaDEL2D SpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor138.0011
PaDEL2D SpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor195.5096
PaDEL2D SpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor275.9054
PaDEL2D SpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.9002
PaDEL2D EE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix descriptor138.0011
PaDEL2D SM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.5
PaDEL2D VE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.17
PaDEL2D VE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0055
PaDEL2D VE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.4928
PaDEL2D VR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor373.6683
PaDEL2D VR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.0538
PaDEL2D VR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor18.3624
PaDEL2D SpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor274.646
PaDEL2D SpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor138.0353
PaDEL2D SpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor195.565
PaDEL2D SpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor275.9741
PaDEL2D SpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor8.9024
PaDEL2D EE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix descriptor138.0353
PaDEL2D SM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.4956
PaDEL2D VE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.1705
PaDEL2D VE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0055
PaDEL2D VE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.4833
PaDEL2D VR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor373.4235
PaDEL2D VR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor12.0459
PaDEL2D VR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor18.3604
PaDEL2D SpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor341.3623
PaDEL2D SpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor168.9502
PaDEL2D SpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor247.5896
PaDEL2D SpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor339.895
PaDEL2D SpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.9644
PaDEL2D EE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix descriptor168.9502
PaDEL2D SM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.394
PaDEL2D VE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.526
PaDEL2D VE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.017
PaDEL2D VE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.9914
PaDEL2D VR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor300.3917
PaDEL2D VR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.6901
PaDEL2D VR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor17.6858
PaDEL2D SpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor274.722
PaDEL2D SpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor138.0712
PaDEL2D SpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor195.6232
PaDEL2D SpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor276.0462
PaDEL2D SpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.9047
PaDEL2D EE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix descriptor138.0712
PaDEL2D SM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.491
PaDEL2D VE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.1711
PaDEL2D VE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0055
PaDEL2D VE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-5.4734
PaDEL2D VR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor373.1691
PaDEL2D VR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.0377
PaDEL2D VR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor18.3583
PaDEL2D SpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor415.1174
PaDEL2D SpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor202.5139
PaDEL2D SpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor306.239
PaDEL2D SpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor411.2221
PaDEL2D SpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13.2652
PaDEL2D EE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix descriptor202.5139
PaDEL2D SM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-6.4938
PaDEL2D VE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.745
PaDEL2D VE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.024
PaDEL2D VE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.9127
PaDEL2D VR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor251.1021
PaDEL2D VR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.1001
PaDEL2D VR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor17.1302
PaDEL2D SpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor282.1839
PaDEL2D SpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor141.5951
PaDEL2D SpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor201.3664
PaDEL2D SpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor283.1231
PaDEL2D SpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.133
PaDEL2D EE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix descriptor141.5951
PaDEL2D SM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.0388
PaDEL2D VE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.2229
PaDEL2D VE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0072
PaDEL2D VE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-4.6529
PaDEL2D VR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor359.395
PaDEL2D VR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.5934
PaDEL2D VR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.2417
PaDEL2D SpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor291.5974
PaDEL2D SpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor144.7592
PaDEL2D SpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor207.4585
PaDEL2D SpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor293.8616
PaDEL2D SpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.4794
PaDEL2D EE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix descriptor144.7592
PaDEL2D SM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.3424
PaDEL2D VE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.1274
PaDEL2D VE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0041
PaDEL2D VE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-6.387
PaDEL2D VR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor341.9074
PaDEL2D VR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.0293
PaDEL2D VR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor18.0871
PaDEL2D nBaseNumber of basic groups. The list of basic groups is defined by this SMARTS "[$([NH2]-[CX4])]", "[$([NH](-[CX4])-[CX4])]", "[$(N(-[CX4])(-[CX4])-[CX4])]", "[$([*;+;!$(*~[*;-])])]", "[$(N=C-N)]", and "[$(N-C=N)]" originally presented in JOELibBasic Group Count descriptor0
PaDEL2D BCUTw_1lnhigh lowest atom weighted BCUTS BCUT descriptor11.89
PaDEL2D BCUTw_1hnlow highest atom weighted BCUTS BCUT descriptor16.0
PaDEL2D BCUTc_1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.3885
PaDEL2D BCUTc_1hnlow highest partial charge weighted BCUTS BCUT descriptor0.1867
PaDEL2D BCUTp_1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.3812
PaDEL2D BCUTp_1hnlow highest polarizability weighted BCUTS BCUT descriptor13.4148
PaDEL2D nBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count descriptor34.0
PaDEL2D nBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor70.0
PaDEL2D nBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor66.0
PaDEL2D nBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count descriptor66.0
PaDEL2D nBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count descriptor30.0
PaDEL2D nBondsDNumber of double bondsPaDEL Bond Count descriptor4.0
PaDEL2D nBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count descriptor4.0
PaDEL2D nBondsTNumber of triple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsQNumber of quadruple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor4.0
PaDEL2D bpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor44.1455
PaDEL2D SpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.9664
PaDEL2D SpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.7116
PaDEL2D SpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.6322
PaDEL2D SpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.3823
PaDEL2D SpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.2291
PaDEL2D SpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.0883
PaDEL2D SpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.9676
PaDEL2D SpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.8719
PaDEL2D SpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor2.0183
PaDEL2D SpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.8507
PaDEL2D SpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.8203
PaDEL2D SpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.7756
PaDEL2D SpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.6843
PaDEL2D SpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.4579
PaDEL2D SpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.3542
PaDEL2D SpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.2956
PaDEL2D SpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.97
PaDEL2D SpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.6684
PaDEL2D SpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.5671
PaDEL2D SpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.3776
PaDEL2D SpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.2288
PaDEL2D SpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.0382
PaDEL2D SpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.9226
PaDEL2D SpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.816
PaDEL2D SpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9938
PaDEL2D SpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.8719
PaDEL2D SpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.7958
PaDEL2D SpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.761
PaDEL2D SpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.6335
PaDEL2D SpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3866
PaDEL2D SpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3202
PaDEL2D SpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.2635
PaDEL2D SpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.0184
PaDEL2D SpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.7844
PaDEL2D SpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.7095
PaDEL2D SpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.4922
PaDEL2D SpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3662
PaDEL2D SpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.1902
PaDEL2D SpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.1108
PaDEL2D SpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.0276
PaDEL2D SpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9098
PaDEL2D SpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.6999
PaDEL2D SpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.636
PaDEL2D SpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.6119
PaDEL2D SpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.471
PaDEL2D SpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1537
PaDEL2D SpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0636
PaDEL2D SpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0207
PaDEL2D SpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.9756
PaDEL2D SpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.67
PaDEL2D SpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.5483
PaDEL2D SpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.3893
PaDEL2D SpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.2417
PaDEL2D SpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.0409
PaDEL2D SpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.9239
PaDEL2D SpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.8264
PaDEL2D SpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.9817
PaDEL2D SpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.89
PaDEL2D SpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.7818
PaDEL2D SpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.7363
PaDEL2D SpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6039
PaDEL2D SpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3554
PaDEL2D SpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.309
PaDEL2D SpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.2331
PaDEL2D SpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.0397
PaDEL2D SpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.7994
PaDEL2D SpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.7311
PaDEL2D SpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.5399
PaDEL2D SpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4157
PaDEL2D SpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.2187
PaDEL2D SpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1634
PaDEL2D SpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.0799
PaDEL2D SpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.8899
PaDEL2D SpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.6815
PaDEL2D SpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.613
PaDEL2D SpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.5699
PaDEL2D SpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4287
PaDEL2D SpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.0888
PaDEL2D SpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.009
PaDEL2D SpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.9725
PaDEL2D SpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.0587
PaDEL2D SpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.5453
PaDEL2D SpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.3488
PaDEL2D SpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.244
PaDEL2D SpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.9864
PaDEL2D SpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.7193
PaDEL2D SpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.5532
PaDEL2D SpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.4147
PaDEL2D SpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.9747
PaDEL2D SpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.713
PaDEL2D SpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6909
PaDEL2D SpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6303
PaDEL2D SpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.5046
PaDEL2D SpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.2205
PaDEL2D SpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.1382
PaDEL2D SpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0781
PaDEL2D C1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor0
PaDEL2D C2SP1Triply bound carbon bound to two other carbons PaDEL Carbon Types descriptor0
PaDEL2D C1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2D C2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2D C3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
PaDEL2D C1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor6
PaDEL2D C2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor9
PaDEL2D C3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
PaDEL2D C4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor2
PaDEL2D SCH_3Simple chain, order 3ChiChain descriptor0.0
PaDEL2D SCH_4Simple chain, order 4ChiChain descriptor0.0
PaDEL2D SCH_5Simple chain, order 5ChiChain descriptor0.0833
PaDEL2D SCH_6Simple chain, order 6ChiChain descriptor0.3357
PaDEL2D SCH_7Simple chain, order 7ChiChain descriptor0.8433
PaDEL2D VCH_3Valence chain, order 3ChiChain descriptor0.0
PaDEL2D VCH_4Valence chain, order 4ChiChain descriptor0.0
PaDEL2D VCH_5Valence chain, order 5ChiChain descriptor0.0625
PaDEL2D VCH_6Valence chain, order 6ChiChain descriptor0.2374
PaDEL2D VCH_7Valence chain, order 7ChiChain descriptor0.5067
PaDEL2D SC_3Simple cluster, order 3ChiCluster descriptor3.3146
PaDEL2D SC_4Simple cluster, order 4ChiCluster descriptor0.2622
PaDEL2D SC_5Simple cluster, order 5ChiCluster descriptor1.1808
PaDEL2D SC_6Simple cluster, order 6ChiCluster descriptor0.1552
PaDEL2D VC_3Valence cluster, order 3ChiCluster descriptor2.4155
PaDEL2D VC_4Valence cluster, order 4ChiCluster descriptor0.2271
PaDEL2D VC_5Valence cluster, order 5ChiCluster descriptor0.5813
PaDEL2D VC_6Valence cluster, order 6ChiCluster descriptor0.0902
PaDEL2D SPC_4Simple path cluster, order 4ChiPathCluster descriptor8.2558
PaDEL2D SPC_5Simple path cluster, order 5ChiPathCluster descriptor12.7537
PaDEL2D SPC_6Simple path cluster, order 6ChiPathCluster descriptor19.5638
PaDEL2D VPC_4Valence path cluster, order 4ChiPathCluster descriptor4.946
PaDEL2D VPC_5Valence path cluster, order 5ChiPathCluster descriptor7.1273
PaDEL2D VPC_6Valence path cluster, order 6ChiPathCluster descriptor10.2999
PaDEL2D SP_0Simple path, order 0PaDEL ChiPath descriptor22.5517
PaDEL2D SP_1Simple path, order 1PaDEL ChiPath descriptor14.603
PaDEL2D SP_2Simple path, order 2PaDEL ChiPath descriptor14.2916
PaDEL2D SP_3Simple path, order 3PaDEL ChiPath descriptor12.7507
PaDEL2D SP_4Simple path, order 4PaDEL ChiPath descriptor9.939
PaDEL2D SP_5Simple path, order 5PaDEL ChiPath descriptor8.6269
PaDEL2D SP_6Simple path, order 6PaDEL ChiPath descriptor6.7059
PaDEL2D SP_7Simple path, order 7PaDEL ChiPath descriptor4.5074
PaDEL2D ASP_0Average simple path, order 0PaDEL ChiPath descriptor0.7275
PaDEL2D ASP_1Average simple path, order 1PaDEL ChiPath descriptor0.4295
PaDEL2D ASP_2Average simple path, order 2PaDEL ChiPath descriptor0.2697
PaDEL2D ASP_3Average simple path, order 3PaDEL ChiPath descriptor0.17
PaDEL2D ASP_4Average simple path, order 4PaDEL ChiPath descriptor0.0994
PaDEL2D ASP_5Average simple path, order 5PaDEL ChiPath descriptor0.0625
PaDEL2D ASP_6Average simple path, order 6PaDEL ChiPath descriptor0.0404
PaDEL2D ASP_7Average simple path, order 7PaDEL ChiPath descriptor0.0245
PaDEL2D VP_0Valence path, order 0PaDEL ChiPath descriptor19.0052
PaDEL2D VP_1Valence path, order 1PaDEL ChiPath descriptor11.5218
PaDEL2D VP_2Valence path, order 2PaDEL ChiPath descriptor10.5519
PaDEL2D VP_3Valence path, order 3PaDEL ChiPath descriptor8.1483
PaDEL2D VP_4Valence path, order 4PaDEL ChiPath descriptor5.9819
PaDEL2D VP_5Valence path, order 5PaDEL ChiPath descriptor4.965
PaDEL2D VP_6Valence path, order 6PaDEL ChiPath descriptor3.4365
PaDEL2D VP_7Valence path, order 7PaDEL ChiPath descriptor1.9925
PaDEL2D AVP_0Average valence path, order 0PaDEL ChiPath descriptor0.6131
PaDEL2D AVP_1Average valence path, order 1PaDEL ChiPath descriptor0.3389
PaDEL2D AVP_2Average valence path, order 2PaDEL ChiPath descriptor0.1991
PaDEL2D AVP_3Average valence path, order 3PaDEL ChiPath descriptor0.1086
PaDEL2D AVP_4Average valence path, order 4PaDEL ChiPath descriptor0.0598
PaDEL2D AVP_5Average valence path, order 5PaDEL ChiPath descriptor0.036
PaDEL2D AVP_6Average valence path, order 6PaDEL ChiPath descriptor0.0207
PaDEL2D AVP_7Average valence path, order 7PaDEL ChiPath descriptor0.0108
PaDEL2D SvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor39.0417
PaDEL2D SseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor66.965
PaDEL2D SpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor64.1529
PaDEL2D SareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor65.08
PaDEL2D SpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor42.2554
PaDEL2D SiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor510.6346
PaDEL2D MvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.5827
PaDEL2D MseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.9995
PaDEL2D MpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.9575
PaDEL2D MareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.9713
PaDEL2D MpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.6307
PaDEL2D MiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.6214
PaDEL2D CrippenLogPCrippen's LogPCrippen descriptor2.8313
PaDEL2D CrippenMRCrippen's molar refractivityCrippen descriptor118.4594
PaDEL2D SpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor403.889
PaDEL2D SpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor546.9297
PaDEL2D SpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor809.1587
PaDEL2D SpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor26.1019
PaDEL2D EE_DtEstrada-like index from detour matrixDetour Matrix descriptor403.889
PaDEL2D VE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0239
PaDEL2D VE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0008
PaDEL2D VE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-11.5781
PaDEL2D VR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor241.5242
PaDEL2D VR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.7911
PaDEL2D VR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor17.0096
PaDEL2D ECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor622
PaDEL2D nHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor3.0
PaDEL2D nwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D nHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.0
PaDEL2D nwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.0
PaDEL2D nHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor7.0
PaDEL2D nHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor4.0
PaDEL2D nHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor1.0
PaDEL2D nHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor3.0
PaDEL2D nHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor3.0
PaDEL2D nHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D nHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor16.0
PaDEL2D nHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3.0
PaDEL2D nHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D nHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3.0
PaDEL2D nHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D nsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D nssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4.0
PaDEL2D ndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor6.0
PaDEL2D ntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3.0
PaDEL2D naaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor6.0
PaDEL2D nddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D ntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.0
PaDEL2D naasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor2.0
PaDEL2D nsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D ntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D nsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D naasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor3.0
PaDEL2D ndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1.0
PaDEL2D nssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2.0
PaDEL2D naaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D naOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D nsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsICount of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D nsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.1273
PaDEL2D SwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D SHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor53.9761
PaDEL2D SwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor9.694
PaDEL2D SHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor21.363
PaDEL2D SHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor12.0913
PaDEL2D SHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor2.77
PaDEL2D SHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptor3.7734
PaDEL2D SHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptor4.3312
PaDEL2D SHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptor5.1575
PaDEL2D SHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1.1273
PaDEL2D SHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.452
PaDEL2D SHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D SHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor9.2845
PaDEL2D SHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1.4698
PaDEL2D SHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D SHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.452
PaDEL2D SHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D SsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D SssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor9.0388
PaDEL2D SdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor4.4941
PaDEL2D StCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor4.8993
PaDEL2D SaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-4.815
PaDEL2D SddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D StsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.7947
PaDEL2D SaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.2214
PaDEL2D SsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D StNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D SsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor30.3388
PaDEL2D SdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor11.7643
PaDEL2D SssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor11.8729
PaDEL2D SaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D SaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D SsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsISum of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D SsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.3207
PaDEL2D minwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D minHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.5544
PaDEL2D minwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.6439
PaDEL2D minHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1.7815
PaDEL2D minHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2.0449
PaDEL2D minHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor2.77
PaDEL2D minHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor3.7734
PaDEL2D minHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor4.3312
PaDEL2D minHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor5.1575
PaDEL2D minHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.3207
PaDEL2D minHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.371
PaDEL2D minHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D minHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.3317
PaDEL2D minHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.4053
PaDEL2D minHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D minHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.371
PaDEL2D minHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D minsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D minssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.1889
PaDEL2D mindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.105
PaDEL2D mintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.8715
PaDEL2D minaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-1.3496
PaDEL2D minddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D mintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.6439
PaDEL2D minaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.3565
PaDEL2D minsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D mintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D minsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.7861
PaDEL2D mindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.7643
PaDEL2D minssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.5544
PaDEL2D minaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D minaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D minsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D minsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.4384
PaDEL2D maxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor11.7643
PaDEL2D maxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.1154
PaDEL2D maxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor4.4291
PaDEL2D maxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor4.5813
PaDEL2D maxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor2.77
PaDEL2D maxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor3.7734
PaDEL2D maxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor4.3312
PaDEL2D maxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor5.1575
PaDEL2D maxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.4384
PaDEL2D maxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.6515
PaDEL2D maxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.992
PaDEL2D maxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.6593
PaDEL2D maxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.6515
PaDEL2D maxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.3561
PaDEL2D maxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.1464
PaDEL2D maxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.1154
PaDEL2D maxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.4559
PaDEL2D maxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.4943
PaDEL2D maxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.1351
PaDEL2D maxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor10.4499
PaDEL2D maxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor11.7643
PaDEL2D maxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.3185
PaDEL2D maxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D sumISum of the intrinsic state values IElectrotopological State Atom Type descriptor72.1667
PaDEL2D meanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.328
PaDEL2D hmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.992
PaDEL2D gmaxMaximum E-StateElectrotopological State Atom Type descriptor11.7643
PaDEL2D hminMinimum H E-StateElectrotopological State Atom Type descriptor-0.5316
PaDEL2D gminMinimum E-StateElectrotopological State Atom Type descriptor-1.3496
PaDEL2D LipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.6661
PaDEL2D MAXDNMaximum 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 descriptor2.6829
PaDEL2D MAXDPMaximum 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 descriptor4.7643
PaDEL2D DELSSum of all atoms intrinsic state differences (measure of total charge transfer in 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 descriptor46.2605
PaDEL2D MAXDN2Maximum 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 descriptor2.6829
PaDEL2D MAXDP2Maximum 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 descriptor4.7643
PaDEL2D DELS2Sum of all atoms intrinsic state differences (measure of total charge transfer in 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 descriptor46.2605
PaDEL2D ETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor14.5
PaDEL2D ETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4677
PaDEL2D ETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.0323
PaDEL2D ETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.5537
PaDEL2D ETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.8484
PaDEL2D ETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.4425
PaDEL2D ETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.5329
PaDEL2D ETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.8
PaDEL2D ETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.1112
PaDEL2D ETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.0208
PaDEL2D ETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.0904
PaDEL2D ETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.0484
PaDEL2D ETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.5513
PaDEL2D ETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.163
PaDEL2D ETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Shape_PShape index PExtended Topochemical Atom descriptor0.2299
PaDEL2D ETA_Shape_YShape index YExtended Topochemical Atom descriptor0.3448
PaDEL2D ETA_Shape_XShape index XExtended Topochemical Atom descriptor0.069
PaDEL2D ETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor25.0
PaDEL2D ETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.8064
PaDEL2D ETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor19.0
PaDEL2D ETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6129
PaDEL2D ETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor6.0
PaDEL2D ETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.1936
PaDEL2D ETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-13.0
PaDEL2D ETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.4194
PaDEL2D ETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_EtaComposite index EtaExtended Topochemical Atom descriptor46.298
PaDEL2D ETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.4935
PaDEL2D ETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor66.1472
PaDEL2D ETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor19.8493
PaDEL2D ETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.6403
PaDEL2D ETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor10.5859
PaDEL2D ETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.3415
PaDEL2D ETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor14.603
PaDEL2D ETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.0171
PaDEL2D ETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.1296
PaDEL2D ETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.811
PaDEL2D ETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0262
PaDEL2D ETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.155
PaDEL2D ETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0373
PaDEL2D FMFComplexity of a moleculeFMF descriptor0.3134
PaDEL2D fragCComplexity of a systemPaDEL Fragment Complexity descriptor226.06
PaDEL2D nHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor6
PaDEL2D nHBAcc2Number 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 descriptor6
PaDEL2D nHBAcc3Number 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 descriptor6
PaDEL2D nHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count descriptor6
PaDEL2D nHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor3
PaDEL2D nHBDon_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 descriptor3
PaDEL2D HybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.72
PaDEL2D IC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.3239
PaDEL2D IC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.1559
PaDEL2D IC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.6327
PaDEL2D IC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor5.2336
PaDEL2D IC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.4837
PaDEL2D IC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.4837
PaDEL2D TIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor88.7045
PaDEL2D TIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor211.4468
PaDEL2D TIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor310.3889
PaDEL2D TIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor350.6535
PaDEL2D TIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor367.4084
PaDEL2D TIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor367.4084
PaDEL2D SIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2183
PaDEL2D SIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5203
PaDEL2D SIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.7637
PaDEL2D SIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8628
PaDEL2D SIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.904
PaDEL2D SIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.904
PaDEL2D CIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.7421
PaDEL2D CIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.9102
PaDEL2D CIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.4334
PaDEL2D CIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8325
PaDEL2D CIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.5824
PaDEL2D CIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.5824
PaDEL2D BIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2132
PaDEL2D BIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5082
PaDEL2D BIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.7461
PaDEL2D BIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8428
PaDEL2D BIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8831
PaDEL2D BIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8831
PaDEL2D MIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor11.8398
PaDEL2D MIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor29.5219
PaDEL2D MIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor35.3147
PaDEL2D MIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor37.9683
PaDEL2D MIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor38.2204
PaDEL2D MIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor38.2204
PaDEL2D ZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor111.901
PaDEL2D ZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor51.7704
PaDEL2D ZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor34.1058
PaDEL2D ZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor26.1148
PaDEL2D ZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor24.6304
PaDEL2D ZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.6304
PaDEL2D Kier1First kappa shape index KappaShape Indices descriptor24.1349
PaDEL2D Kier2Second kappa shape index KappaShape Indices descriptor8.9818
PaDEL2D Kier3Third kappa (κ) shape index KappaShape Indices descriptor4.1813
PaDEL2D nAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2D nAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor8
PaDEL2D nAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor0
PaDEL2D MLogPMannhold LogPMannhold LogP descriptor3.55
PaDEL2D McGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor3.3769
PaDEL2D MDEC_11Molecular distance edge between all primary carbonsMDE descriptor1.3156
PaDEL2D MDEC_12Molecular distance edge between all primary and secondary carbonsMDE descriptor7.6537
PaDEL2D MDEC_13Molecular distance edge between all primary and tertiary carbonsMDE descriptor8.5776
PaDEL2D MDEC_14Molecular distance edge between all primary and quaternary carbons MDE descriptor2.675
PaDEL2D MDEC_22Molecular distance edge between all secondary carbons MDE descriptor9.2382
PaDEL2D MDEC_23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor22.6044
PaDEL2D MDEC_24Molecular distance edge between all secondary and quaternary carbons MDE descriptor6.513
PaDEL2D MDEC_33Molecular distance edge between all tertiary carbonsMDE descriptor12.2484
PaDEL2D MDEC_34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor6.1279
PaDEL2D MDEC_44Molecular distance edge between all quaternary carbons MDE descriptor0.3333
PaDEL2D MDEO_11Molecular distance edge between all primary oxygens MDE descriptor1.1029
PaDEL2D MDEO_12Molecular distance edge between all primary and secondary oxygens MDE descriptor1.9646
PaDEL2D MDEO_22Molecular distance edge between all secondary oxygens MDE descriptor0.5
PaDEL2D MDEN_11Molecular distance edge between all primary nitrogensMDE descriptor0.0
PaDEL2D MDEN_12Molecular distance edge between all primary and secondary nitrogens MDE descriptor0.0
PaDEL2D MDEN_13Molecular distance edge between all primary and tertiary niroqens MDE descriptor0.0
PaDEL2D MDEN_22Molecular distance edge between all secondary nitroqens MDE descriptor0.0
PaDEL2D MDEN_23Molecular distance edge between all secondary and tertiary nitrogens MDE descriptor0.0
PaDEL2D MDEN_33Molecular distance edge between all tertiary nitrogensMDE descriptor0.0
PaDEL2D MLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.593
PaDEL2D MLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor2.069
PaDEL2D MLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor2.106
PaDEL2D MLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.139
PaDEL2D MLFER_EExcessive molar refractionMLFER descriptor1.892
PaDEL2D MLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor14.961
PaDEL2D MPC2Molecular path count of order 2Path Count descriptor53.0
PaDEL2D MPC3Molecular path count of order 3Path Count descriptor75.0
PaDEL2D MPC4Molecular path count of order 4Path Count descriptor100.0
PaDEL2D MPC5Molecular path count of order 5Path Count descriptor138.0
PaDEL2D MPC6Molecular path count of order 6Path Count descriptor166.0
PaDEL2D MPC7Molecular path count of order 7Path Count descriptor184.0
PaDEL2D MPC8Molecular path count of order 8Path Count descriptor226.0
PaDEL2D MPC9Molecular path count of order 9Path Count descriptor258.0
PaDEL2D MPC10Molecular path count of order 10Path Count descriptor272.0
PaDEL2D TPCTotal path count (up to order 10)Path Count descriptor1537.0
PaDEL2D piPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count descriptor3.6636
PaDEL2D piPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count descriptor4.1744
PaDEL2D piPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count descriptor4.6634
PaDEL2D piPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count descriptor5.0689
PaDEL2D piPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count descriptor5.4848
PaDEL2D piPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count descriptor5.8141
PaDEL2D piPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count descriptor6.0868
PaDEL2D piPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count descriptor6.3716
PaDEL2D piPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count descriptor6.5667
PaDEL2D piPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count descriptor6.7334
PaDEL2D TpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count descriptor8.1727
PaDEL2D R_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor2.3045
PaDEL2D PetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2D nRingNumber of ringsRing Count descriptor4.0
PaDEL2D n3RingNumber of 3-membered ringsRing Count descriptor0.0
PaDEL2D n4RingNumber of 4-membered ringsRing Count descriptor0.0
PaDEL2D n5RingNumber of 5-membered ringsRing Count descriptor1.0
PaDEL2D n6RingNumber of 6-membered ringsRing Count descriptor2.0
PaDEL2D n7RingNumber of 7-membered ringsRing Count descriptor1.0
PaDEL2D n8RingNumber of 8-membered ringsRing Count descriptor0.0
PaDEL2D n9RingNumber of 9-membered ringsRing Count descriptor0.0
PaDEL2D n10RingNumber of 10-membered ringsRing Count descriptor0.0
PaDEL2D n11RingNumber of 11-membered ringsRing Count descriptor0.0
PaDEL2D n12RingNumber of 12-membered ringsRing Count descriptor0.0
PaDEL2D nG12RingNumber of >12-membered ringsRing Count descriptor0.0
PaDEL2D nFRingNumber of fused ringsRing Count descriptor3.0
PaDEL2D nF4RingNumber of 4-membered fused ringsRing Count descriptor0.0
PaDEL2D nF5RingNumber of 5-membered fused ringsRing Count descriptor0.0
PaDEL2D nF6RingNumber of 6-membered fused ringsRing Count descriptor0.0
PaDEL2D nF7RingNumber of 7-membered fused ringsRing Count descriptor0.0
PaDEL2D nF8RingNumber of 8-membered fused ringsRing Count descriptor0.0
PaDEL2D nF9RingNumber of 9-membered fused ringsRing Count descriptor1.0
PaDEL2D nF10RingNumber of 10-membered fused ringsRing Count descriptor0.0
PaDEL2D nF11RingNumber of 11-membered fused ringsRing Count descriptor1.0
PaDEL2D nF12RingNumber of 12-membered fused ringsRing Count descriptor0.0
PaDEL2D nFG12RingNumber of >12-membered fused ringsRing Count descriptor1.0
PaDEL2D nTRingNumber of rings (includes counts from fused rings)Ring Count descriptor7.0
PaDEL2D nT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2.0
PaDEL2D nT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D n3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D n7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D nT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor4.0
PaDEL2D RotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.1176
PaDEL2D nRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor11.0
PaDEL2D RotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.3235
PaDEL2D LipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor0
PaDEL2D topoRadiusTopological radius (minimum atom eccentricity)Topological descriptor6.0
PaDEL2D topoDiameterTopological diameter (maximum atom eccentricity)Topological descriptor12.0
PaDEL2D topoShapePetitjean topological shape index Topological descriptor1.0
PaDEL2D GGI1Topological charge index of order 1Topological Charge descriptor9.0
PaDEL2D GGI2Topological charge index of order 2Topological Charge descriptor6.2222
PaDEL2D GGI3Topological charge index of order 3Topological Charge descriptor3.7222
PaDEL2D GGI4Topological charge index of order 4Topological Charge descriptor3.4211
PaDEL2D GGI5Topological charge index of order 5Topological Charge descriptor1.7292
PaDEL2D GGI6Topological charge index of order 6Topological Charge descriptor1.103
PaDEL2D GGI7Topological charge index of order 7Topological Charge descriptor0.8924
PaDEL2D GGI8Topological charge index of order 8Topological Charge descriptor0.6019
PaDEL2D GGI9Topological charge index of order 9Topological Charge descriptor0.3263
PaDEL2D GGI10Topological charge index of order 10Topological Charge descriptor0.1774
PaDEL2D JGI1Mean topological charge index of order 1Topological Charge descriptor0.2647
PaDEL2D JGI2Mean topological charge index of order 2Topological Charge descriptor0.1174
PaDEL2D JGI3Mean topological charge index of order 3Topological Charge descriptor0.0582
PaDEL2D JGI4Mean topological charge index of order 4Topological Charge descriptor0.059
PaDEL2D JGI5Mean topological charge index of order 5Topological Charge descriptor0.0303
PaDEL2D JGI6Mean topological charge index of order 6Topological Charge descriptor0.0197
PaDEL2D JGI7Mean topological charge index of order 7Topological Charge descriptor0.0186
PaDEL2D JGI8Mean topological charge index of order 8Topological Charge descriptor0.0154
PaDEL2D JGI9Mean topological charge index of order 9Topological Charge descriptor0.0113
PaDEL2D JGI10Mean topological charge index of order 10Topological Charge descriptor0.0104
PaDEL2D JGTGlobal topological charge indexTopological Charge descriptor0.613
PaDEL2D SpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor158.5893
PaDEL2D SpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor224.503
PaDEL2D SpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor317.1786
PaDEL2D SpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor10.2316
PaDEL2D EE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor158.5893
PaDEL2D VE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.2128
PaDEL2D VE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0069
PaDEL2D VE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-4.7976
PaDEL2D VR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor577.0588
PaDEL2D VR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor18.6148
PaDEL2D VR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor19.7096
PaDEL2D TopoPSATopological polar surface areaTPSA descriptor96.22
PaDEL2D VABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptor433.7258
PaDEL2D VAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.9542
PaDEL2D MWC2Molecular walk count of order 2 (ln(1+x)WalkCount descriptor5.1648
PaDEL2D MWC3Molecular walk count of order 3 (ln(1+x)WalkCount descriptor6.0661
PaDEL2D MWC4Molecular walk count of order 4 (ln(1+x)WalkCount descriptor7.004
PaDEL2D MWC5Molecular walk count of order 5 (ln(1+x)WalkCount descriptor7.9327
PaDEL2D MWC6Molecular walk count of order 6 (ln(1+x)WalkCount descriptor8.8764
PaDEL2D MWC7Molecular walk count of order 7 (ln(1+x)WalkCount descriptor9.8161
PaDEL2D MWC8Molecular walk count of order 8 (ln(1+x)WalkCount descriptor10.7637
PaDEL2D MWC9Molecular walk count of order 9 (ln(1+x)WalkCount descriptor11.7095
PaDEL2D MWC10Molecular walk count of order 10 (ln(1+x)WalkCount descriptor12.6599
PaDEL2D TWCTotal walk count (up to order 10)WalkCount descriptor144.9933
PaDEL2D SRW2Self-returning walk count of order 2 (ln(1+x)WalkCount descriptor4.2341
PaDEL2D SRW3Self-returning walk count of order 3 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW4Self-returning walk count of order 4 (ln(1+x)WalkCount descriptor5.6384
PaDEL2D SRW5Self-returning walk count of order 5 (ln(1+x)WalkCount descriptor2.3979
PaDEL2D SRW6Self-returning walk count of order 6 (ln(1+x)WalkCount descriptor7.2406
PaDEL2D SRW7Self-returning walk count of order 7 (ln(1+x)WalkCount descriptor4.9488
PaDEL2D SRW8Self-returning walk count of order 8 (ln(1+x)WalkCount descriptor8.9381
PaDEL2D SRW9Self-returning walk count of order 9 (ln(1+x)WalkCount descriptor7.2349
PaDEL2D SRW10Self-returning walk count of order 10 (ln(1+x)WalkCount descriptor10.6908
PaDEL2D TSRWTotal self-return walk count (up to order 10) (ln(1+x))WalkCount descriptor10.9128
PaDEL2D MWMolecular weightPaDEL Weight descriptor432.2512
PaDEL2D AMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.4515
PaDEL2D WTPT_1Molecular IDPaDEL Weighted Path descriptor62.9069
PaDEL2D WTPT_2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.0293
PaDEL2D WTPT_3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor16.2486
PaDEL2D WTPT_4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor16.2486
PaDEL2D WTPT_5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor0.0
PaDEL2D WPATHWeiner path number Wiener Numbers descriptor2376.0
PaDEL2D WPOLWeiner polarity number Wiener Numbers descriptor64.0
PaDEL2D XLogPXLogPXLogP descriptor2.78
PaDEL2D ZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor174.0
PaDEL3D TDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2758
PaDEL3D TDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2221
PaDEL3D TDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.0619
PaDEL3D TDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.8353
PaDEL3D TDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.6905
PaDEL3D TDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.567
PaDEL3D TDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.2218
PaDEL3D TDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor6.9743
PaDEL3D TDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.848
PaDEL3D TDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.7056
PaDEL3D TDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor118.0836
PaDEL3D TDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor166.7806
PaDEL3D TDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor198.4222
PaDEL3D TDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor186.1562
PaDEL3D TDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor211.3119
PaDEL3D TDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor254.2118
PaDEL3D TDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor226.9955
PaDEL3D TDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor264.5577
PaDEL3D TDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor302.2244
PaDEL3D TDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor296.4838
PaDEL3D TDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor347.1764
PaDEL3D TDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor503.8872
PaDEL3D TDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor609.8055
PaDEL3D TDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor635.8335
PaDEL3D TDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor746.7201
PaDEL3D TDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor896.0024
PaDEL3D TDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor810.8067
PaDEL3D TDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor879.0868
PaDEL3D TDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor984.0643
PaDEL3D TDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1074.0419
PaDEL3D TDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.8813
PaDEL3D TDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.1009
PaDEL3D TDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.563
PaDEL3D TDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.0823
PaDEL3D TDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.888
PaDEL3D TDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor41.3414
PaDEL3D TDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor46.4554
PaDEL3D TDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.5745
PaDEL3D TDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor60.8602
PaDEL3D TDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.5863
PaDEL3D TDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.3662
PaDEL3D TDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.5295
PaDEL3D TDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.4063
PaDEL3D TDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.8131
PaDEL3D TDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.7522
PaDEL3D TDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.9153
PaDEL3D TDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor6.4021
PaDEL3D TDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor6.8355
PaDEL3D TDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor7.4474
PaDEL3D TDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor8.3813
PaDEL3D TDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor182.0536
PaDEL3D TDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor333.1363
PaDEL3D TDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor466.7884
PaDEL3D TDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor604.7722
PaDEL3D TDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor745.1521
PaDEL3D TDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor870.6853
PaDEL3D TDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1020.8589
PaDEL3D TDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1152.7853
PaDEL3D TDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1311.5899
PaDEL3D TDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1444.8148
PaDEL3D TDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.5801
PaDEL3D TDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.7808
PaDEL3D TDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor9.3421
PaDEL3D TDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.0863
PaDEL3D TDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor10.7131
PaDEL3D TDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor12.9346
PaDEL3D TDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor15.1895
PaDEL3D TDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor19.2996
PaDEL3D TDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor25.3427
PaDEL3D TDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor27.345
PaDEL3D TDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.5229
PaDEL3D TDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.7918
PaDEL3D TDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.0036
PaDEL3D TDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.0998
PaDEL3D TDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.2932
PaDEL3D TDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.5694
PaDEL3D TDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.5085
PaDEL3D TDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.6639
PaDEL3D TDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.8783
PaDEL3D TDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.0845
PaDEL3D PPSA_1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor566.7094
PaDEL3D PPSA_2Partial positive surface area * total positive charge on the molecule CPSA descriptor1596.7406
PaDEL3D PPSA_3Charge weighted partial positive surface areaCPSA descriptor37.7466
PaDEL3D PNSA_1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor158.3598
PaDEL3D PNSA_2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-446.1891
PaDEL3D PNSA_3Charge weighted partial negative surface areaCPSA descriptor-44.9244
PaDEL3D DPSA_1Difference of PPSA-1 and PNSA-1CPSA descriptor408.3496
PaDEL3D DPSA_2Difference of FPSA-2 and PNSA-2CPSA descriptor2042.9298
PaDEL3D DPSA_3Difference of PPSA-3 and PNSA-3CPSA descriptor82.671
PaDEL3D FPSA_1PPSA-1 / total molecular surface areaCPSA descriptor0.7816
PaDEL3D FPSA_2PPSA-2 / total molecular surface areaCPSA descriptor2.2022
PaDEL3D FPSA_3PPSA-3 / total molecular surface areaCPSA descriptor0.0521
PaDEL3D FNSA_1PNSA-1 / total molecular surface areaCPSA descriptor0.2184
PaDEL3D FNSA_2PNSA-2 / total molecular surface areaCPSA descriptor-0.6154
PaDEL3D FNSA_3PNSA-3 / total molecular surface areaCPSA descriptor-0.062
PaDEL3D WPSA_1PPSA-1 * total molecular surface area / 1000CPSA descriptor410.9036
PaDEL3D WPSA_2PPSA-2 * total molecular surface area /1000CPSA descriptor1157.7476
PaDEL3D WPSA_3PPSA-3 * total molecular surface area / 1000CPSA descriptor27.3689
PaDEL3D WNSA_1PNSA-1 * total molecular surface area /1000CPSA descriptor114.8219
PaDEL3D WNSA_2PNSA-2 * total molecular surface area / 1000CPSA descriptor-323.5181
PaDEL3D WNSA_3PNSA-3 * total molecular surface area / 1000CPSA descriptor-32.5733
PaDEL3D RPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.0748
PaDEL3D RNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1376
PaDEL3D RPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.3961
PaDEL3D RNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor3.8908
PaDEL3D THSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor526.283
PaDEL3D TPSASum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSA descriptor198.7863
PaDEL3D RHSATHSA / total molecular surface area CPSA descriptor0.7258
PaDEL3D RPSATPSA / total molecular surface area CPSA descriptor0.2742
PaDEL3D GRAV_1Gravitational index of heavy atoms Gravitational Index descriptor2462.4575
PaDEL3D GRAV_2Square root of gravitational index of heavy atoms Gravitational Index descriptor49.6232
PaDEL3D GRAV_3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.5038
PaDEL3D GRAVH_1Gravitational index - hydrogens included Gravitational Index descriptor2842.7585
PaDEL3D GRAVH_2Square root of hydrogen-included gravitational index Gravitational Index descriptor53.3175
PaDEL3D GRAVH_3Cube root of hydrogen-included gravitational index Gravitational Index descriptor14.166
PaDEL3D GRAV_4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6310.1882
PaDEL3D GRAV_5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor79.4367
PaDEL3D GRAV_6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.4791
PaDEL3D LOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.6186
PaDEL3D LOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.515
PaDEL3D MOMI_XMoment of inertia along X axis Moment Of Inertia descriptor6992.0141
PaDEL3D MOMI_YMoment of inertia along Y axis Moment Of Inertia descriptor5962.7111
PaDEL3D MOMI_ZMoment of inertia along Z axis Moment Of Inertia descriptor2025.7393
PaDEL3D MOMI_XYX/Y Moment Of Inertia descriptor1.1726
PaDEL3D MOMI_XZX/Z Moment Of Inertia descriptor3.4516
PaDEL3D MOMI_YZY/Z Moment Of Inertia descriptor2.9435
PaDEL3D MOMI_RRadius of gyration Moment Of Inertia descriptor7.9865
PaDEL3D geomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.6026
PaDEL3D geomDiameterGeometrical diameter (maximum geometric eccentricity)PaDEL Petitjean Shape Index descriptor14.0181
PaDEL3D geomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.8439
PaDEL3D RDF10uRadial distribution function - 010 / unweightedRDF descriptor15.8756
PaDEL3D RDF15uRadial distribution function - 015 / unweightedRDF descriptor24.672
PaDEL3D RDF20uRadial distribution function - 020 / unweightedRDF descriptor14.9489
PaDEL3D RDF25uRadial distribution function - 025 / unweightedRDF descriptor62.802
PaDEL3D RDF30uRadial distribution function - 030 / unweightedRDF descriptor37.3517
PaDEL3D RDF35uRadial distribution function - 035 / unweightedRDF descriptor52.2232
PaDEL3D RDF40uRadial distribution function - 040 / unweightedRDF descriptor49.9776
PaDEL3D RDF45uRadial distribution function - 045 / unweightedRDF descriptor56.217
PaDEL3D RDF50uRadial distribution function - 050 / unweightedRDF descriptor53.8682
PaDEL3D RDF55uRadial distribution function - 055 / unweightedRDF descriptor60.1068
PaDEL3D RDF60uRadial distribution function - 060 / unweightedRDF descriptor53.3102
PaDEL3D RDF65uRadial distribution function - 065 / unweightedRDF descriptor46.4172
PaDEL3D RDF70uRadial distribution function - 070 / unweightedRDF descriptor47.1428
PaDEL3D RDF75uRadial distribution function - 075 / unweightedRDF descriptor44.9005
PaDEL3D RDF80uRadial distribution function - 080 / unweightedRDF descriptor30.1555
PaDEL3D RDF85uRadial distribution function - 085 / unweightedRDF descriptor23.453
PaDEL3D RDF90uRadial distribution function - 090 / unweightedRDF descriptor15.8521
PaDEL3D RDF95uRadial distribution function - 095 / unweightedRDF descriptor16.2999
PaDEL3D RDF100uRadial distribution function - 100 / unweightedRDF descriptor14.6124
PaDEL3D RDF105uRadial distribution function - 105 / unweightedRDF descriptor11.3178
PaDEL3D RDF110uRadial distribution function - 110 / unweightedRDF descriptor11.4443
PaDEL3D RDF115uRadial distribution function - 115 / unweightedRDF descriptor12.4362
PaDEL3D RDF120uRadial distribution function - 120 / unweightedRDF descriptor5.1538
PaDEL3D RDF125uRadial distribution function - 125 / unweightedRDF descriptor4.7044
PaDEL3D RDF130uRadial distribution function - 130 / unweightedRDF descriptor0.6702
PaDEL3D RDF135uRadial distribution function - 135 / unweightedRDF descriptor2.3461
PaDEL3D RDF140uRadial distribution function - 140 / unweightedRDF descriptor3.3099
PaDEL3D RDF145uRadial distribution function - 145 / unweightedRDF descriptor0.0
PaDEL3D RDF150uRadial distribution function - 150 / unweightedRDF descriptor0.0
PaDEL3D RDF155uRadial distribution function - 155 / unweightedRDF descriptor0.0
PaDEL3D RDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.4196
PaDEL3D RDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor26.0118
PaDEL3D RDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.4339
PaDEL3D RDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor36.1804
PaDEL3D RDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor10.3266
PaDEL3D RDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor10.4556
PaDEL3D RDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor12.077
PaDEL3D RDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor14.8396
PaDEL3D RDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor12.0741
PaDEL3D RDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor19.5337
PaDEL3D RDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor13.6467
PaDEL3D RDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor11.1614
PaDEL3D RDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor14.1465
PaDEL3D RDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor11.4105
PaDEL3D RDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.614
PaDEL3D RDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor7.383
PaDEL3D RDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor5.1699
PaDEL3D RDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor3.4815
PaDEL3D RDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor3.3648
PaDEL3D RDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor2.7391
PaDEL3D RDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor3.2893
PaDEL3D RDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor2.6525
PaDEL3D RDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor1.4936
PaDEL3D RDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor0.28
PaDEL3D RDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.0525
PaDEL3D RDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.2615
PaDEL3D RDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor0.0233
PaDEL3D RDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor4.0895
PaDEL3D RDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor23.4871
PaDEL3D RDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor3.506
PaDEL3D RDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor35.8014
PaDEL3D RDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor11.8389
PaDEL3D RDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor16.3911
PaDEL3D RDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor15.8121
PaDEL3D RDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor20.3926
PaDEL3D RDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor17.1749
PaDEL3D RDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor21.5441
PaDEL3D RDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor17.8699
PaDEL3D RDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor14.1923
PaDEL3D RDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor16.989
PaDEL3D RDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor13.1793
PaDEL3D RDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor7.1001
PaDEL3D RDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor7.9786
PaDEL3D RDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor5.5641
PaDEL3D RDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor3.8734
PaDEL3D RDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor4.3792
PaDEL3D RDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor3.7197
PaDEL3D RDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor4.028
PaDEL3D RDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor3.7933
PaDEL3D RDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor1.281
PaDEL3D RDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor0.5842
PaDEL3D RDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor0.0724
PaDEL3D RDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.4565
PaDEL3D RDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor0.2429
PaDEL3D RDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor15.8566
PaDEL3D RDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor26.0232
PaDEL3D RDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor16.211
PaDEL3D RDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor64.5386
PaDEL3D RDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor36.4972
PaDEL3D RDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor50.2138
PaDEL3D RDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor49.3507
PaDEL3D RDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor54.7913
PaDEL3D RDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor51.9998
PaDEL3D RDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor59.684
PaDEL3D RDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor53.0788
PaDEL3D RDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor46.0063
PaDEL3D RDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor46.3249
PaDEL3D RDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor45.0882
PaDEL3D RDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor31.1217
PaDEL3D RDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor23.8913
PaDEL3D RDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor16.036
PaDEL3D RDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor16.8285
PaDEL3D RDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor15.4164
PaDEL3D RDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor10.8556
PaDEL3D RDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor11.8939
PaDEL3D RDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor11.7711
PaDEL3D RDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor5.186
PaDEL3D RDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor4.7247
PaDEL3D RDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor0.6132
PaDEL3D RDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor2.9381
PaDEL3D RDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor2.9491
PaDEL3D RDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor5.7621
PaDEL3D RDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor22.5288
PaDEL3D RDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor4.541
PaDEL3D RDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor36.7805
PaDEL3D RDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor14.3062
PaDEL3D RDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor21.2746
PaDEL3D RDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor19.2798
PaDEL3D RDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor24.9301
PaDEL3D RDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor21.5012
PaDEL3D RDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor24.9632
PaDEL3D RDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor21.2682
PaDEL3D RDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor17.1628
PaDEL3D RDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor20.0312
PaDEL3D RDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor15.9565
PaDEL3D RDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor8.6332
PaDEL3D RDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor8.9925
PaDEL3D RDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor6.2359
PaDEL3D RDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor4.5415
PaDEL3D RDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor5.0872
PaDEL3D RDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor4.5496
PaDEL3D RDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor4.6439
PaDEL3D RDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor4.8106
PaDEL3D RDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor1.4254
PaDEL3D RDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor0.8542
PaDEL3D RDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor0.1185
PaDEL3D RDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.4557
PaDEL3D RDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor0.5277
PaDEL3D RDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor19.8756
PaDEL3D RDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor25.5378
PaDEL3D RDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor19.7879
PaDEL3D RDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor75.7298
PaDEL3D RDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor48.2328
PaDEL3D RDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor64.6185
PaDEL3D RDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor64.0064
PaDEL3D RDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor69.7354
PaDEL3D RDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor68.2496
PaDEL3D RDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor75.9062
PaDEL3D RDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor68.5534
PaDEL3D RDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor59.9723
PaDEL3D RDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor58.9464
PaDEL3D RDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor57.9318
PaDEL3D RDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor40.6194
PaDEL3D RDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor30.2127
PaDEL3D RDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor20.467
PaDEL3D RDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor22.1705
PaDEL3D RDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor19.2206
PaDEL3D RDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor14.6005
PaDEL3D RDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor14.4026
PaDEL3D RDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor15.9762
PaDEL3D RDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor6.9815
PaDEL3D RDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor6.8066
PaDEL3D RDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor0.9684
PaDEL3D RDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor3.4194
PaDEL3D RDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor4.8272
PaDEL3D RDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor15.1283
PaDEL3D RDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor28.2009
PaDEL3D RDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor17.7455
PaDEL3D RDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor67.7106
PaDEL3D RDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor39.9474
PaDEL3D RDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor41.1308
PaDEL3D RDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor42.8992
PaDEL3D RDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor46.4331
PaDEL3D RDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor41.9266
PaDEL3D RDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor62.4212
PaDEL3D RDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor49.338
PaDEL3D RDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor42.5856
PaDEL3D RDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor42.8046
PaDEL3D RDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor57.9589
PaDEL3D RDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor34.9015
PaDEL3D RDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor28.4142
PaDEL3D RDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor19.0799
PaDEL3D RDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor18.9892
PaDEL3D RDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor17.1478
PaDEL3D RDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor8.1852
PaDEL3D RDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor14.2235
PaDEL3D RDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor8.714
PaDEL3D RDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor6.9177
PaDEL3D RDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor4.7628
PaDEL3D RDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor0.4143
PaDEL3D RDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor5.4097
PaDEL3D RDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor1.2822
PaDEL3D RDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D L1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor13.8954
PaDEL3D L2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.8462
PaDEL3D L3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.9494
PaDEL3D P1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.7057
PaDEL3D P2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.1953
PaDEL3D E1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4748
PaDEL3D E2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.3691
PaDEL3D E3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4809
PaDEL3D TuT total size index / unweightedPaDEL WHIM descriptor19.691
PaDEL3D AuA total size index / unweightedPaDEL WHIM descriptor88.0302
PaDEL3D VuV total size index / unweightedPaDEL WHIM descriptor211.9057
PaDEL3D KuK global shape index / unweightedPaDEL WHIM descriptor0.5585
PaDEL3D DuD total accessibility index / unweightedPaDEL WHIM descriptor1.3247
PaDEL3D L1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor13.0016
PaDEL3D L2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.5664
PaDEL3D L3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.1593
PaDEL3D P1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.7334
PaDEL3D P2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2012
PaDEL3D E1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.4185
PaDEL3D E2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.3223
PaDEL3D E3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1699
PaDEL3D TmT total size index / weighted by relative massPaDEL WHIM descriptor17.7273
PaDEL3D AmA total size index / weighted by relative massPaDEL WHIM descriptor65.5771
PaDEL3D VmV total size index / weighted by relative massPaDEL WHIM descriptor137.0618
PaDEL3D KmK global shape index / weighted by relative massPaDEL WHIM descriptor0.6001
PaDEL3D DmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.9107
PaDEL3D L1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor12.6868
PaDEL3D L2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.5508
PaDEL3D L3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.4191
PaDEL3D P1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.7185
PaDEL3D P2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2011
PaDEL3D E1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3984
PaDEL3D E2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3173
PaDEL3D E3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.252
PaDEL3D TvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor17.6568
PaDEL3D AvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor68.092
PaDEL3D VvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor149.6783
PaDEL3D KvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.5778
PaDEL3D DvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.9677
PaDEL3D L1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor14.0472
PaDEL3D L2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.8671
PaDEL3D L3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.9072
PaDEL3D P1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.7087
PaDEL3D P2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.1951
PaDEL3D E1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.485
PaDEL3D E2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3737
PaDEL3D E3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4618
PaDEL3D TeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor19.8215
PaDEL3D AeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor88.4885
PaDEL3D VeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor211.9146
PaDEL3D KeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.563
PaDEL3D DeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.3205
PaDEL3D L1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor12.7122
PaDEL3D L2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.5789
PaDEL3D L3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.5675
PaDEL3D P1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.7118
PaDEL3D P2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2004
PaDEL3D E1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3997
PaDEL3D E2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3209
PaDEL3D E3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3056
PaDEL3D TpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.8586
PaDEL3D ApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor71.0326
PaDEL3D VpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor160.2076
PaDEL3D KpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.5677
PaDEL3D DpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.0263
PaDEL3D L1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor14.1397
PaDEL3D L2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.9003
PaDEL3D L3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.0209
PaDEL3D P1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.7048
PaDEL3D P2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.1944
PaDEL3D E1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4911
PaDEL3D E2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.3795
PaDEL3D E3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.518
PaDEL3D TiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor20.061
PaDEL3D AiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor91.6069
PaDEL3D ViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor223.1201
PaDEL3D KiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5573
PaDEL3D DiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.3887
PaDEL3D L1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor14.0596
PaDEL3D L2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.9238
PaDEL3D L3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.9225
PaDEL3D P1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.7063
PaDEL3D P2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.1971
PaDEL3D E1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4858
PaDEL3D E2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.384
PaDEL3D E3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.469
PaDEL3D TsT total size index / weighted by relative I-statePaDEL WHIM descriptor19.9059
PaDEL3D As_descriptorA total size index / weighted by relative I-statePaDEL WHIM descriptor89.7406
PaDEL3D VsV total size index / weighted by relative I-statePaDEL WHIM descriptor215.7069
PaDEL3D KsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.5595
PaDEL3D DsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.3387




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo