Deltamethrin

Deltamethrin



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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 0
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 505.1992
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 505.1992
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 73.4176
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 74.8183
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 90.8901
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 76.1
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 73.0335
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 73.3818
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 69.2153
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 60.3296
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 1475.3557
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 71.4399
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.4158
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.4631
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 2.4592
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.4313
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.428
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.4097
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.3061
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5349
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5037
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.8981
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.7469
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5037
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.5155
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6579
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4672
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5115
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.17
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3724
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4896
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4913
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3618
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4136
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4479
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3911
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3121
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4347
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4029
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2865
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.4614
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -0.8714
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.0562
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.5386
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 1.0173
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0353
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2750.7117
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 52.4472
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 14.0114
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 7609.6265
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 87.2332
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 19.6692
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 2942.6438
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 54.2461
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 14.33
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3678
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.3556
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.6844
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4679
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.3585
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.3621
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4563
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 9.469
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 9.1451
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 17.9728
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 11.2606
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 9.1756
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 9.2639
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 10.5559
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 5.3982
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 5.6357
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 3.3523
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 4.8849
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 5.5109
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 5.5299
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 4.7737
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.5001
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.5749
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.4368
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.3065
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 1.5298
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 1.4975
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.228
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.3106
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.3106
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 8.3053
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 8976.8772
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.1136
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 3.8602
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 8061.2409
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 3.4664
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 2325.52
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5785
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5591
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.7896
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.6452
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5658
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.5686
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6375
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3298
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.3446
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.1473
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2799
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3398
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.3394
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2883
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 360.3945
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -680.7034
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -43.8828
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 420.7241
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 794.6523
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 27.5571
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 2.8345
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 3.1985
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 9.8863
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 3.019
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 1.2437
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 2.642
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 2.0477
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 2.6845
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 2.4109
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 13.1884
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 2.4589
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 1.6249
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 2.0498
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 1.961
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 8.0947
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 10.3379
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 0.8089
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 3.4361
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 5.2044
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 8.5551
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 2.3578
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 1.2136
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 1.2173
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 4.1761
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 1.4194
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 0.5292
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 1.0618
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 0.9232
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 0.0117
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 0.0134
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 0.0061
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 0.0078
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 0.0034
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 0.0106
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 0.0037
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 0.2144
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 0.2455
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 0.1082
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 0.1413
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 0.0622
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 0.1938
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 0.0677
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 8.083e-18
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 9.256e-18
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 4.078e-18
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 5.327e-18
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 2.343e-18
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 7.305e-18
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 2.551e-18
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 5.885e-56
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 6.739e-56
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 2.969e-56
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 3.879e-56
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 1.706e-56
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 5.319e-56
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 1.857e-56
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 8.265e-116
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 9.463e-116
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 4.170e-116
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 5.447e-116
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 2.396e-116
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 7.469e-116
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 2.608e-116
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 2.238e-197
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 2.563e-197
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 1.129e-197
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 1.475e-197
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 6.489e-198
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 2.023e-197
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 7.063e-198
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 1.169e-300
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 1.339e-300
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 5.900e-301
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 7.707e-301
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 3.390e-301
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 1.057e-300
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 3.690e-301
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 0
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 0
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 14.2292
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 14.0871
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 14.2259
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 13.2067
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 12.168
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 13.8338
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 13.4871
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 5.2308
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 6.3989
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 3.1169
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 2.4663
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 3.1584
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 5.1736
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 1.7447
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 32.4413
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 39.1477
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 19.2642
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 19.7861
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 26.128
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 32.4939
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 19.1409
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 16.1288
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 18.6142
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 11.2352
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 7.2379
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 17.8322
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 15.0551
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 7.0506
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 29.212
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 35.5785
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 10.1442
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 13.3085
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 27.6655
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 29.1275
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 11.434
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 22.4925
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 26.8031
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 12.1705
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 10.1559
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 18.0829
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 21.6396
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 8.3601
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 25.092
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 31.0029
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 6.725
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 10.7594
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 19.2661
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 24.5756
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 9.051
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 31.8485
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 38.9073
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 17.1504
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 14.9904
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 31.1962
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 30.964
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 13.6094
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 22.506
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 26.2281
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 16.7122
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 13.6518
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 18.1663
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 22.1829
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 11.6428
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 36.276
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 41.5919
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 27.7972
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 24.023
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 29.3987
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 35.7984
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 21.1219
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 27.7214
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 34.9885
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 13.0569
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 14.4142
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 20.2367
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 28.4396
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 11.7269
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 31.0909
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 38.1171
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 11.9086
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 15.0684
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 30.7431
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 30.9896
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 12.7694
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 19.7946
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 25.3842
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 8.6449
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 9.5939
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 13.2998
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 20.0946
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 7.4744
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 25.5539
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 30.7033
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 14.5781
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 13.3401
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 26.7253
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 25.1907
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 11.2664
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 12.7031
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 16.5558
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 3.8654
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 5.0869
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 11.1268
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 12.6152
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 4.3705
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 6.414
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 9.4535
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 2.48
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 2.1857
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 3.2883
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 6.8865
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 1.3825
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 12.4326
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 14.1934
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 25.0451
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 9.8703
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 6.4273
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 11.5451
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 6.7019
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.8768
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1641
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 2.8548
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.1415
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 0.2136
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.1232
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 60.0074
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1218.0215
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 916.509
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 11.7848
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 2.5502
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 22.5495
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 7.6196
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1447.1785
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 10.1154
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 181.2908
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 201.5912
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.8781
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.6084
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 4.1737
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.3025
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 411.3858
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 17.8106
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 333.155
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 505.0381
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 4.4869
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.9553
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 7.1438
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2888
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 611.8876
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 24.4326
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 475.6475
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 279.2848
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 4.9327
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.112
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 9.6543
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.1452
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 673.0748
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 30.1747
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 616.6429
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 388.5172
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 5.6623
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.2805
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 12.1419
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.9068
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 761.9964
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 38.271
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 738.1285
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 616.4382
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 7.9643
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.7727
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 18.1878
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.7402
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1077.4961
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 44.0814
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 848.06
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 657.145
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 9.63
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 2.1258
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 18.1838
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.5945
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1258.2744
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 46.5938
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 946.9511
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 496.2898
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 9.4873
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 2.0883
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 20.2655
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.1879
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1268.0086
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 51.9342
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1063.3397
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 634.6958
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 10.3506
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 2.2735
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 21.0538
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 6.7985
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1331.1798
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 54.4679
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1136.1416
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 875.0243
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 10.5213
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 2.3273
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 21.0445
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 7.1582
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1336.5069
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 684.8529
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 96.2656
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 96.2656
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 16.3673
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 16.3558
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 22.7619
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 17.4519
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 16.2163
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 16.2913
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 16.5576
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 166.4625
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 172.345
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 200.2202
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 165.4157
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 166.6064
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 166.3868
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 147.6532
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 281.5108
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -531.71
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -34.2777
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 328.6353
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 620.7176
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 21.5253
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 11.8718
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 6.5043
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.8252
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.5381
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 1.7215
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 900.5545
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 20.3112
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 15.4334
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 18.6054
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 13.3237
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 8.7845
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 10.3705
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 7.2148
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 9.9876
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 4.9612
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 5.4898
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 3.2988
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 3.8683
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 10.0564
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 23.2201
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 17.0625
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 3.3916
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 0
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 24.2655
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 50.2553
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 37.9291
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 9.4737
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9821
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 502.9732
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 1.1429
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.8214
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.4643
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.2727
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -2.1
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 28
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 486.054
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0004
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 3.1952
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 2171247.0324
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 20.6296
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 8.5025
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 4.653
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 180.9588
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.667
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.4574
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.667
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.3113
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0563
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.3113
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -0.9859
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.4574
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 6.4902
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 114.102
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 505.206
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 0
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 4
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.1885
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.8576
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 0
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 0
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 6
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 6
RDKit 2D NumSaturatedCarbocycles The number of saturated carbocycles for a molecule Constitutional descriptor 1
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 1
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 144
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 0.8538
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 9.4737
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 17.5682
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 0
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 6.104
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 5.9693
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 5.2619
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 50.2553
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 67.4583
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 5.5635
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 9.3095
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 2276.0519
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 10354.5213
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 12074.0597
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 4.9447
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 14.2683
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 37.8292
RDKit 2D SMR_VSA2 MOE MR VSA Descriptor 2 MOE-type descriptor 5.2619
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 17.2508
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 19.9514
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 69.6284
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 17.5682
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 11.499
RDKit 2D SlogP_VSA12 MOE logP VSA Descriptor 12 MOE-type descriptor 31.8599
RDKit 2D SlogP_VSA2 MOE logP VSA Descriptor 2 MOE-type descriptor 5.9693
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 9.5314
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 28.5819
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 25.5149
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 64.065
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 0.1332
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 59.32
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 59.32
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 12.1529
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 6.678
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 12.667
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 9.5576
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor 0.3739
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor 0.6825
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 18.4859
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor 0.9602
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 4.0253
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 0
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 1
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 1
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 0
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 1
RDKit 2D fr_ether Number of ether oxygens Constitutional descriptor 2
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 2
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 0
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 0
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 1
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 1
RDKit 2D fr_phenol Number of phenols Constitutional descriptor 0
RDKit 2D fr_phenol_noOrthoHbond Number of phenolic OH excluding ortho intramolecular Hbond substituents Constitutional descriptor 0
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 0.4216
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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.