Bavachin D

Bavachin D



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ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 4
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 4
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 2
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 324.3704
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 324.3704
Pybel 2D TPSA Topological polar surface area Molecular property descriptor 0
Pybel 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 0
Pybel 2D abonds Number of aromatic bonds Constitutional descriptor Not available
Pybel 2D atoms Number of atoms Constitutional descriptor Not available
Pybel 2D bonds Number of bonds Constitutional descriptor Not available
Pybel 2D dbonds Number of double bonds Constitutional descriptor Not available
Pybel 2D logP octanol/water partition coefficient Molecular property descriptor 0
Pybel 2D nF Number of Fluorine Atoms Constitutional descriptor 0
Pybel 2D nF Number of fluorine atoms Atom Count Descriptor 0
Pybel 2D sbonds Number of single bonds Constitutional descriptor Not available
Pybel 2D tbonds Number of triple bonds Constitutional descriptor Not available
PaDEL 3D Ae A total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 71.9212
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 76.3647
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 46.2167
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 53.5618
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 72.5415
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 72.0998
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 50.0296
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 250.7086
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 1328.4089
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 81.2627
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.2843
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.3956
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 0.8011
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.9858
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.2947
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.3204
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.8842
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5421
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.568
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4073
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4696
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5464
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.5503
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4445
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3573
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.3674
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.2815
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2363
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.358
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.3415
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2325
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3849
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4602
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.1123
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2799
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3902
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4286
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2073
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.3252
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -0.6025
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.0613
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.6748
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 1.2504
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.052
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2006.036
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 44.7888
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 12.6119
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 4295.2146
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 65.5379
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 16.2553
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 2221.0079
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 47.1276
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 13.0472
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.7798
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.7776
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.8047
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.8056
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.7797
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.7822
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.8073
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 20.0272
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 20.5101
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 17.2879
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 18.6277
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 20.1081
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 20.1851
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 18.1053
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.9766
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.9915
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.7496
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.5644
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 1.9799
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 1.9122
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.584
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.4695
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.5785
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.8389
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.2094
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 1.4817
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 1.5161
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.0844
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 2.2155
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 2.1577
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 7.7123
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 6043.0187
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.0512
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 7.2699
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 5748.8039
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 6.9159
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 831.2408
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.8532
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.8517
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.8698
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.8704
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.8531
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.8548
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.8716
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.0842
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.0827
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.088
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.0731
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.084
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.081
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.0762
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 233.1138
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -431.9358
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -43.9707
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 483.8224
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 896.4731
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 37.292
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 8.9025
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 11.1554
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 2.2594
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 4.4751
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 6.1164
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 9.3364
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 3.5454
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 9.6803
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 11.7061
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 4.2429
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 5.3941
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 8.9724
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 9.8132
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 4.8461
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 9.575
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 11.9777
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 0.8591
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 3.425
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 8.0008
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 9.533
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 2.4432
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 10.2838
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 14.3221
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 0.9011
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 3.2416
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 6.7124
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 10.7907
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 2.2167
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 2.532
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 3.1479
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 1.0923
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 1.3294
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 2.3175
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 2.5197
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 1.2289
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 4.7735
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 5.7004
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 2.5989
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 2.8606
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 4.4349
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 4.8309
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 2.6821
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 7.5577
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 9.1839
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 2.8022
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 3.257
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 8.7364
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 7.3419
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 2.9754
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 2.5355
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 3.3778
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 0.2179
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 0.7611
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 2.0784
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 2.5438
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 0.5416
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 2.6639
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 3.8199
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 0.3947
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 0.7502
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 1.8205
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 2.8211
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 0.5404
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 3.3496
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 3.9067
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 0.4107
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 0.6337
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 4.8634
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 2.7563
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 0.611
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 2.7299
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 4.4206
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 0.032
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 0.5148
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 1.0185
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 3.0511
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 0.2487
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 0.8369
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 1.3663
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 0.0072
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 0.1495
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 0.304
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 0.9368
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 0.0695
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 0.0192
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 0.0311
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 0.0002
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 0.0034
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 0.0076
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 0.0214
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 0.0016
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 13.5037
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 13.3742
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 13.4893
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 12.5101
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 13.2922
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 13.1245
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 12.7789
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 6.8635
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 9.2136
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 0.4882
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 2.2893
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 3.858
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 7.1264
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 1.5406
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 36.662
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 41.2703
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 24.5564
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 23.8491
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 37.9348
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 35.5133
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 23.7128
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 9.8634
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 11.8961
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 3.983
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 4.4611
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 8.679
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 9.664
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 4.0934
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 23.7826
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 30.6909
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 6.7628
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 9.0646
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 20.658
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 24.1377
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 7.6246
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 13.7191
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 17.3997
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 4.0185
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 6.286
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 11.3976
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 14.1261
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 5.1403
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 19.8554
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 25.2352
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 4.4063
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 8.1257
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 16.084
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 19.9478
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 6.5916
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 26.9757
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 34.119
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 8.6191
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 11.6485
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 22.2421
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 27.1057
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 10.103
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 14.9223
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 18.8621
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 3.8782
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 5.0648
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 14.7348
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 14.2794
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 4.4932
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 14.0774
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 16.8235
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 4.7516
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 5.9741
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 14.7141
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 13.4163
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 5.4229
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 22.1225
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 26.3563
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 9.4173
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 11.382
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 22.1435
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 21.6429
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 10.4457
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 19.3135
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 23.6807
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 7.5195
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 9.7982
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 17.4651
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 19.5877
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 8.6371
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 7.7456
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 9.3407
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 2.2083
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 2.9069
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 8.6696
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 7.4695
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 2.5202
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 11.7051
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 15.9896
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 2.3974
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 4.0032
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 9.1901
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 12.0682
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 3.1832
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 17.258
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 21.7226
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 5.8903
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 8.1993
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 13.7459
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 17.6345
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 7.0562
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 12.0233
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 15.9198
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 2.0184
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 4.2876
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 9.653
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 12.3477
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 3.2538
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 5.2825
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 6.7919
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 1.6463
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 1.6732
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 5.4651
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 5.1651
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 1.517
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.7483
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1947
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 6.73
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.1177
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 2.8505
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.2517
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 68.7729
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1528.1644
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 356.0532
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 10.4317
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 2.3323
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 26.2165
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 9.4266
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1291.4741
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 9.8546
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 178.8346
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 128.5662
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.5218
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.5501
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 4.293
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.2715
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 374.3504
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 17.2118
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 327.7137
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 193.1514
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.8588
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.8611
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 7.2468
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2432
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 562.2395
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 24.3234
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 468.9402
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 225.3701
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 4.7365
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.0931
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 10.6331
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.1257
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 676.5871
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 30.328
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 616.045
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 233.9667
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 5.1968
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.2059
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 13.0322
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.9374
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 717.6744
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 36.3191
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 757.1726
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 286.2571
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 6.379
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.4583
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 13.8366
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.8214
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 882.5406
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 46.1357
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 898.3764
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 404.047
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 8.2991
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 1.949
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 24.555
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.8608
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1180.5017
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 52.364
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 1061.0151
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 343.7361
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 8.3792
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 1.9812
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 23.0814
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.7064
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1145.5643
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 56.9372
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1205.9264
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 392.9418
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 8.811
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 2.0806
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 26.0943
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 7.5455
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1186.8165
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 68.0158
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1373.7572
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 367.0042
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 10.0521
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 2.4182
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 28.9551
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 8.5761
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1344.4813
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 536.4821
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 180.454
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 180.454
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 23.4733
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 24.0801
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 19.8764
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 21.4016
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 23.5697
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 23.6134
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 20.7737
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 153.567
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 164.9199
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 91.4659
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 110.2072
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 155.1037
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 154.2319
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 101.9023
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 167.1277
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -309.6704
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -31.5242
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 346.8697
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 642.7139
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 26.736
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 15.6968
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 8.0724
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.9445
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.7149
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 1.9089
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 783.5332
RDKit 2D CalcNumBridgeheadAtoms Number of bridgehead atoms Topological descriptor 0
RDKit 2D CalcNumSpiroAtoms Number of spiro atoms Topological descriptor 0
RDKit 2D Chi0 From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 17.2672
RDKit 2D Chi0n Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 13.7439
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 13.7439
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 11.4356
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 7.9182
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 7.9182
RDKit 2D Chi2n Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 6.288
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 6.288
RDKit 2D Chi3n Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 4.1164
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 4.1164
RDKit 2D Chi4n Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 2.755
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 2.755
RDKit 2D EState_VSA1 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 6.104
RDKit 2D EState_VSA10 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 15.0076
RDKit 2D EState_VSA11 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA2 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 23.7031
RDKit 2D EState_VSA3 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 17.7338
RDKit 2D EState_VSA4 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 16.7
RDKit 2D EState_VSA5 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 6.0664
RDKit 2D EState_VSA6 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 30.3318
RDKit 2D EState_VSA7 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 19.9235
RDKit 2D EState_VSA8 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA9 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 4.7369
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9943
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 324.1362
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 1.2083
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.9167
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.5833
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.25
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -2.75
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 24
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 304.216
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0014
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 2.5321
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 253707.1128
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 16.1199
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 6.3968
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 3.2744
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 140.5761
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.5114
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.508
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.5114
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.1702
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0067
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.1702
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -0.4087
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.508
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 4.313
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 91.6651
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 324.376
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 2
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 4
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.1067
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.9521
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAliphaticRings The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule Constitutional descriptor 1
RDKit 2D NumAromaticCarbocycles The number of aromatic carbocycles for a molecule Constitutional descriptor 2
RDKit 2D NumAromaticHeterocycles The number of aromatic heterocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAromaticRings The number of aromatic rings for a molecule Constitutional descriptor 2
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 4
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 2
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 4
RDKit 2D NumRadicalElectrons The number of radical electrons the molecule has (says nothing about spin state) Constitutional descriptor 0
RDKit 2D NumRotatableBonds Number of Rotatable Bonds Constitutional descriptor 3
RDKit 2D NumSaturatedCarbocycles The number of saturated carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumSaturatedHeterocycles The number of saturated heterocycles for a molecule Constitutional descriptor 0
RDKit 2D NumSaturatedRings The number of saturated rings for a molecule Constitutional descriptor 0
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 124
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 0.9569
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 14.9499
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 23.3525
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 5.7832
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 0
RDKit 2D PEOE_VSA13 MOE Charge VSA Descriptor 13 MOE-type descriptor 0
RDKit 2D PEOE_VSA14 MOE Charge VSA Descriptor 14 MOE-type descriptor 0
RDKit 2D PEOE_VSA2 MOE Charge VSA Descriptor 2 MOE-type descriptor 4.7945
RDKit 2D PEOE_VSA3 MOE Charge VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D PEOE_VSA4 MOE Charge VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D PEOE_VSA5 MOE Charge VSA Descriptor 5 MOE-type descriptor 0
RDKit 2D PEOE_VSA6 MOE Charge VSA Descriptor 6 MOE-type descriptor 23.7819
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 49.5943
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 6.0664
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 11.9843
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 704.0702
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 6284.4774
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 6600.6548
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 4.5768
RDKit 2D RingCount The number of rings for a molecule Constitutional descriptor 3
RDKit 2D SMR_VSA1 MOE MR VSA Descriptor 1 MOE-type descriptor 19.7445
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 5.7832
RDKit 2D SMR_VSA2 MOE MR VSA Descriptor 2 MOE-type descriptor 0
RDKit 2D SMR_VSA3 MOE MR VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D SMR_VSA4 MOE MR VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 32.7931
RDKit 2D SMR_VSA6 MOE MR VSA Descriptor 6 MOE-type descriptor 0
RDKit 2D SMR_VSA7 MOE MR VSA Descriptor 7 MOE-type descriptor 64.7377
RDKit 2D SMR_VSA8 MOE MR VSA Descriptor 8 MOE-type descriptor 0
RDKit 2D SMR_VSA9 MOE MR VSA Descriptor 9 MOE-type descriptor 17.2485
RDKit 2D SlogP_VSA1 MOE logP VSA Descriptor 1 MOE-type descriptor 4.7369
RDKit 2D SlogP_VSA10 MOE logP VSA Descriptor 10 MOE-type descriptor 0
RDKit 2D SlogP_VSA11 MOE logP VSA Descriptor 11 MOE-type descriptor 17.2485
RDKit 2D SlogP_VSA12 MOE logP VSA Descriptor 12 MOE-type descriptor 0
RDKit 2D SlogP_VSA2 MOE logP VSA Descriptor 2 MOE-type descriptor 15.9963
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 6.4208
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 47.8572
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 48.0473
RDKit 2D SlogP_VSA7 MOE logP VSA Descriptor 7 MOE-type descriptor 0
RDKit 2D SlogP_VSA8 MOE logP VSA Descriptor 8 MOE-type descriptor 0
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.1449
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 66.76
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 66.76
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 5.9118
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 12.5114
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 19.581
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor 3.2055
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor 0.698
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 9.8546
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor 2.4203
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 3.9841
RDKit 2D VSA_EState9 VSA EState Descriptor 9 MOE-type descriptor 0
RDKit 2D fr_Al_COO Number of aliphatic carboxylic acids Constitutional descriptor 0
RDKit 2D fr_Al_OH Number of aliphatic hydroxyl groups Constitutional descriptor 0
RDKit 2D fr_Al_OH_noTert Number of aliphatic hydroxyl groups excluding tert-OH Constitutional descriptor 0
RDKit 2D fr_ArN Number of N functional groups attached to aromatics Constitutional descriptor 0
RDKit 2D fr_Ar_COO Number of Aromatic carboxylic acide Constitutional descriptor 0
RDKit 2D fr_Ar_N Number of aromatic nitrogens Constitutional descriptor 0
RDKit 2D fr_Ar_NH Number of aromatic amines Constitutional descriptor 0
RDKit 2D fr_Ar_OH Number of aromatic hydroxyl groups Constitutional descriptor 2
RDKit 2D fr_COO Number of carboxylic acids Constitutional descriptor 0
RDKit 2D fr_COO2 Number of carboxylic acids Constitutional descriptor 0
RDKit 2D fr_C_O Number of carbonyl O Constitutional descriptor 1
RDKit 2D fr_C_O_noCOO Number of carbonyl O, excluding COOH Constitutional descriptor 1
RDKit 2D fr_C_S Number of thiocarbonyl Constitutional descriptor 0
RDKit 2D fr_HOCCN Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic Constitutional descriptor 0
RDKit 2D fr_Imine Number of Imines Constitutional descriptor 0
RDKit 2D fr_NH0 Number of Tertiary amines Constitutional descriptor 0
RDKit 2D fr_NH1 Number of Secondary amines Constitutional descriptor 0
RDKit 2D fr_NH2 Number of Primary amines Constitutional descriptor 0
RDKit 2D fr_N_O Number of hydroxylamine groups Constitutional descriptor 0
RDKit 2D fr_Ndealkylation1 Number of XCCNR groups Constitutional descriptor 0
RDKit 2D fr_Ndealkylation2 Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) Constitutional descriptor 0
RDKit 2D fr_Nhpyrrole Number of H-pyrrole nitrogens Constitutional descriptor 0
RDKit 2D fr_SH Number of thiol groups Constitutional descriptor 0
RDKit 2D fr_aldehyde Number of aldehydes Constitutional descriptor 0
RDKit 2D fr_alkyl_carbamate Number of alkyl carbamates (subject to hydrolysis) Constitutional descriptor 0
RDKit 2D fr_alkyl_halide Number of alkyl halides Constitutional descriptor 0
RDKit 2D fr_allylic_oxid Number of allylic oxidation sites excluding steroid dienone Constitutional descriptor 2
RDKit 2D fr_amide Number of amides Constitutional descriptor 0
RDKit 2D fr_amidine Number of amidine groups Constitutional descriptor 0
RDKit 2D fr_aniline Number of anilines Constitutional descriptor 0
RDKit 2D fr_aryl_methyl Number of aryl methyl sites for hydroxylation Constitutional descriptor 0
RDKit 2D fr_azide Number of azide groups Constitutional descriptor 0
RDKit 2D fr_azo Number of azo groups Constitutional descriptor 0
RDKit 2D fr_barbitur Number of barbiturate groups Constitutional descriptor 0
RDKit 2D fr_benzene Number of benzene rings Constitutional descriptor 2
RDKit 2D fr_benzodiazepine Number of benzodiazepines with no additional fused rings Constitutional descriptor 0
RDKit 2D fr_bicyclic Bicyclic Constitutional descriptor 1
RDKit 2D fr_diazo Number of diazo groups Constitutional descriptor 0
RDKit 2D fr_dihydropyridine Number of dihydropyridines Constitutional descriptor 0
RDKit 2D fr_epoxide Number of epoxide rings Constitutional descriptor 0
RDKit 2D fr_ester Number of esters Constitutional descriptor 0
RDKit 2D fr_ether Number of ether oxygens Constitutional descriptor 1
RDKit 2D fr_furan Number of furan rings Constitutional descriptor 0
RDKit 2D fr_guanido Number of guanidine groups Constitutional descriptor 0
RDKit 2D fr_halogen Number of halogens Constitutional descriptor 0
RDKit 2D fr_hdrzine Number of hydrazine groups Constitutional descriptor 0
RDKit 2D fr_hdrzone Number of hydrazone groups Constitutional descriptor 0
RDKit 2D fr_imidazole Number of imidazole rings Constitutional descriptor 0
RDKit 2D fr_imide Number of imide groups Constitutional descriptor 0
RDKit 2D fr_isocyan Number of isocyanates Constitutional descriptor 0
RDKit 2D fr_isothiocyan Number of isothiocyanates Constitutional descriptor 0
RDKit 2D fr_ketone Number of ketones Constitutional descriptor 1
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 1
RDKit 2D fr_lactam Number of beta lactams Constitutional descriptor 0
RDKit 2D fr_lactone Number of cyclic esters (lactones) Constitutional descriptor 0
RDKit 2D fr_methoxy Number of methoxy groups -OCH3 Constitutional descriptor 0
RDKit 2D fr_morpholine Number of morpholine rings Constitutional descriptor 0
RDKit 2D fr_nitrile Number of nitriles Constitutional descriptor 0
RDKit 2D fr_nitro Number of nitro groups Constitutional descriptor 0
RDKit 2D fr_nitro_arom Number of nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitro_arom_nonortho Number of non-ortho nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitroso Number of nitroso groups, excluding NO2 Constitutional descriptor 0
RDKit 2D fr_oxazole Number of oxazole rings Constitutional descriptor 0
RDKit 2D fr_oxime Number of oxime groups Constitutional descriptor 0
RDKit 2D fr_para_hydroxylation Number of para-hydroxylation sites Constitutional descriptor 0
RDKit 2D fr_phenol Number of phenols Constitutional descriptor 2
RDKit 2D fr_phenol_noOrthoHbond Number of phenolic OH excluding ortho intramolecular Hbond substituents Constitutional descriptor 2
RDKit 2D fr_phos_acid Number of phosphoric acid groups Constitutional descriptor 0
RDKit 2D fr_phos_ester Number of phosphoric ester groups Constitutional descriptor 0
RDKit 2D fr_piperdine Number of piperdine rings Constitutional descriptor 0
RDKit 2D fr_piperzine Number of piperzine rings Constitutional descriptor 0
RDKit 2D fr_priamide Number of primary amides Constitutional descriptor 0
RDKit 2D fr_prisulfonamd Number of primary sulfonamides Constitutional descriptor 0
RDKit 2D fr_pyridine Number of pyridine rings Constitutional descriptor 0
RDKit 2D fr_quatN Number of quarternary nitrogens Constitutional descriptor 0
RDKit 2D fr_sulfide Number of thioether Constitutional descriptor 0
RDKit 2D fr_sulfonamd Number of sulfonamides Constitutional descriptor 0
RDKit 2D fr_sulfone Number of sulfone groups Constitutional descriptor 0
RDKit 2D fr_term_acetylene Number of terminal acetylenes Constitutional descriptor 0
RDKit 2D fr_tetrazole Number of tetrazole rings Constitutional descriptor 0
RDKit 2D fr_thiazole Number of thiazole rings Constitutional descriptor 0
RDKit 2D fr_thiocyan Number of thiocyanates Constitutional descriptor 0
RDKit 2D fr_thiophene Number of thiophene rings Constitutional descriptor 0
RDKit 2D fr_unbrch_alkane Number of unbranched alkanes of at least 4 members Constitutional descriptor 0
RDKit 2D fr_urea Number of urea groups Constitutional descriptor 0
RDKit 2D qed Quantitative estimation of drug-likeness Topological descriptor 0.8255
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DISCLAIMER

ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.