2,5-dimethyl-1,4-benzoquinone
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| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| Pybel | 2D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 2 |
| Pybel | 2D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 2 |
| 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 | 136.1479 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight Descriptor | 136.1479 |
| 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 | 10.2016 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 10.8413 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM Descriptor | 5.3464 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 6.3904 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM Descriptor | 10.2401 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM Descriptor | 9.9566 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 6.0454 |
| PaDEL | 3D | DPSA-1 | Difference of PPSA-1 and PNSA-1 | CPSADescriptor | 161.2636 |
| PaDEL | 3D | DPSA-2 | Difference of FPSA-2 and PNSA-2 | CPSADescriptor | 280.8353 |
| PaDEL | 3D | DPSA-3 | Difference of PPSA-3 and PNSA-3 | CPSADescriptor | 45.6095 |
| PaDEL | 3D | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 1.2151 |
| PaDEL | 3D | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 1.3357 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM Descriptor | 0.5659 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.7372 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM Descriptor | 1.2184 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM Descriptor | 1.2154 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.6765 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.5313 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.6166 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.2873 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.3788 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.5313 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.5732 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.3056 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.4904 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.4586 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.2746 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.2808 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.4948 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.42 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.3316 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.1934 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.2604 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.0039 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.0777 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.1923 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.2222 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.0393 |
| PaDEL | 3D | FNSA-1 | PNSA-1 / total molecular surface area | CPSADescriptor | 0.309 |
| PaDEL | 3D | FNSA-2 | PNSA-2 / total molecular surface area | CPSADescriptor | -0.2056 |
| PaDEL | 3D | FNSA-3 | PNSA-3 / total molecular surface area | CPSADescriptor | -0.0579 |
| PaDEL | 3D | FPSA-1 | PPSA-1 / total molecular surface area | CPSADescriptor | 0.691 |
| PaDEL | 3D | FPSA-2 | PPSA-2 / total molecular surface area | CPSADescriptor | 0.4597 |
| PaDEL | 3D | FPSA-3 | PPSA-3 / total molecular surface area | CPSADescriptor | 0.0502 |
| PaDEL | 3D | GRAV-1 | Gravitational index of heavy atoms | Gravitational Index Descriptor | 806.806 |
| PaDEL | 3D | GRAV-2 | Square root of gravitational index of heavy atoms | Gravitational Index Descriptor | 28.4043 |
| PaDEL | 3D | GRAV-3 | Cube root of gravitational index of heavy atoms | Gravitational Index Descriptor | 9.3094 |
| PaDEL | 3D | GRAV-4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index Descriptor | 1441.8913 |
| PaDEL | 3D | GRAV-5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index Descriptor | 37.9722 |
| PaDEL | 3D | GRAV-6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index Descriptor | 11.2974 |
| PaDEL | 3D | GRAVH-1 | Gravitational index - hydrogens included | Gravitational Index Descriptor | 887.218 |
| PaDEL | 3D | GRAVH-2 | Square root of hydrogen-included gravitational index | Gravitational Index Descriptor | 29.7862 |
| PaDEL | 3D | GRAVH-3 | Cube root of hydrogen-included gravitational index | Gravitational Index Descriptor | 9.609 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.5951 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.622 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM Descriptor | 0.5101 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.6311 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.5939 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM Descriptor | 0.625 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.5797 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 5.1781 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 5.5875 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 3.3088 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 4.3784 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 5.1774 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM Descriptor | 5.3871 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 3.9061 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 1.7509 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 1.6926 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 1.5812 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 1.3243 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 1.759 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM Descriptor | 1.6198 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 1.4465 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.1638 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.1901 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.0234 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.1038 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.1634 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.1756 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.0738 |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth Descriptor | 1.3342 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth Descriptor | 1.3342 |
| PaDEL | 3D | MOMI-R | Radius of gyration | Moment Of Inertia Descriptor | 4.319 |
| PaDEL | 3D | MOMI-X | Moment of inertia along X axis | Moment Of Inertia Descriptor | 665.3745 |
| PaDEL | 3D | MOMI-XY | X/Y | Moment Of Inertia Descriptor | 1.4675 |
| PaDEL | 3D | MOMI-XZ | X/Z | Moment Of Inertia Descriptor | 3.0474 |
| PaDEL | 3D | MOMI-Y | Moment of inertia along Y axis | Moment Of Inertia Descriptor | 453.4025 |
| PaDEL | 3D | MOMI-YZ | Y/Z | Moment Of Inertia Descriptor | 2.0766 |
| PaDEL | 3D | MOMI-Z | Moment of inertia along Z axis | Moment Of Inertia Descriptor | 218.3438 |
| PaDEL | 3D | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.73 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.748 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.6734 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.7541 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.7292 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.75 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.7198 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 0.2469 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 0.2266 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM Descriptor | 0.3218 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 0.2281 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM Descriptor | 0.2477 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM Descriptor | 0.2255 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 0.2666 |
| PaDEL | 3D | PNSA-1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSADescriptor | 130.4252 |
| PaDEL | 3D | PNSA-2 | Partial negative surface area * total negative charge on the molecule | CPSADescriptor | -86.7728 |
| PaDEL | 3D | PNSA-3 | Charge weighted partial negative surface area | CPSADescriptor | -24.4357 |
| PaDEL | 3D | PPSA-1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSADescriptor | 291.6888 |
| PaDEL | 3D | PPSA-2 | Partial positive surface area * total positive charge on the molecule | CPSADescriptor | 194.0625 |
| PaDEL | 3D | PPSA-3 | Charge weighted partial positive surface area | CPSADescriptor | 21.1739 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDFDescriptor | 3.2191 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDFDescriptor | 4.1128 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDFDescriptor | 0.3002 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDFDescriptor | 1.3607 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDFDescriptor | 2.0596 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDFDescriptor | 3.4056 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDFDescriptor | 0.9278 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130e | Radial distribution function - 130 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130i | Radial distribution function - 130 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130m | Radial distribution function - 130 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130p | Radial distribution function - 130 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130s | Radial distribution function - 130 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130u | Radial distribution function - 130 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF130v | Radial distribution function - 130 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135e | Radial distribution function - 135 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135i | Radial distribution function - 135 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135m | Radial distribution function - 135 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135p | Radial distribution function - 135 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135s | Radial distribution function - 135 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135u | Radial distribution function - 135 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF135v | Radial distribution function - 135 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140e | Radial distribution function - 140 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140i | Radial distribution function - 140 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140m | Radial distribution function - 140 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140p | Radial distribution function - 140 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140s | Radial distribution function - 140 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140u | Radial distribution function - 140 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF140v | Radial distribution function - 140 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145e | Radial distribution function - 145 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145i | Radial distribution function - 145 / weighted by relative first ionization potential | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145m | Radial distribution function - 145 / weighted by relative mass | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145p | Radial distribution function - 145 / weighted by relative polarizabilities | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145s | Radial distribution function - 145 / weighted by relative I-state | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145u | Radial distribution function - 145 / unweighted | RDFDescriptor | 0 |
| PaDEL | 3D | RDF145v | Radial distribution function - 145 / weighted by relative van der Waals volumes | RDFDescriptor | 0 |
| 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 | 6.0109 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDFDescriptor | 6.013 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDFDescriptor | 6.0074 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDFDescriptor | 6.0071 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDFDescriptor | 5.6379 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDFDescriptor | 6.011 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDFDescriptor | 6.007 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDFDescriptor | 1.2519 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDFDescriptor | 1.6121 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDFDescriptor | 0.109 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDFDescriptor | 0.5224 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDFDescriptor | 0.6521 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDFDescriptor | 1.3281 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDFDescriptor | 0.3533 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDFDescriptor | 11.8571 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDFDescriptor | 12.6008 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDFDescriptor | 9.596 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDFDescriptor | 9.387 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDFDescriptor | 13.5418 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDFDescriptor | 11.5105 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDFDescriptor | 9.4137 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDFDescriptor | 1.303 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDFDescriptor | 1.4047 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDFDescriptor | 0.815 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDFDescriptor | 0.8034 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDFDescriptor | 1.6815 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDFDescriptor | 1.2186 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDFDescriptor | 0.7998 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDFDescriptor | 12.1646 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDFDescriptor | 15.4939 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDFDescriptor | 4.0266 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDFDescriptor | 4.0785 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDFDescriptor | 14.0378 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDFDescriptor | 12.0168 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDFDescriptor | 3.6657 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDFDescriptor | 4.9028 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDFDescriptor | 5.4802 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDFDescriptor | 2.2332 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDFDescriptor | 2.2062 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDFDescriptor | 6.8431 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDFDescriptor | 4.487 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDFDescriptor | 2.164 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDFDescriptor | 6.6788 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDFDescriptor | 8.1102 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDFDescriptor | 1.1016 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDFDescriptor | 2.4998 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDFDescriptor | 6.4838 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDFDescriptor | 6.4127 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDFDescriptor | 1.9963 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDFDescriptor | 5.9872 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDFDescriptor | 8.7242 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDFDescriptor | 0.4494 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDFDescriptor | 1.5543 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDFDescriptor | 3.6453 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDFDescriptor | 6.3508 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDFDescriptor | 1.0109 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDFDescriptor | 5.4193 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDFDescriptor | 6.44 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDFDescriptor | 0.5269 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDFDescriptor | 0.8347 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDFDescriptor | 9.0487 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDFDescriptor | 4.4099 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDFDescriptor | 0.8212 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDFDescriptor | 0.2534 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDFDescriptor | 0.2534 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDFDescriptor | 0.2533 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDFDescriptor | 0.2534 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDFDescriptor | 0.3015 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDFDescriptor | 0.2534 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDFDescriptor | 0.2534 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDFDescriptor | 1.0556 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDFDescriptor | 1.3659 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDFDescriptor | 0.0904 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDFDescriptor | 0.436 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDFDescriptor | 0.6527 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDFDescriptor | 1.121 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDFDescriptor | 0.2941 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDFDescriptor | 1.6608 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDFDescriptor | 2.7185 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDFDescriptor | 0.0131 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDFDescriptor | 0.2972 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDFDescriptor | 0.5546 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDFDescriptor | 1.864 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDFDescriptor | 0.1368 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDFDescriptor | 4.321e-9 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDFDescriptor | 7.074e-9 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDFDescriptor | 3.416e-11 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDFDescriptor | 7.732e-10 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDFDescriptor | 1.443e-9 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDFDescriptor | 4.850e-9 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDFDescriptor | 3.560e-10 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDFDescriptor | 5.972e-39 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDFDescriptor | 9.775e-39 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDFDescriptor | 4.721e-41 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDFDescriptor | 1.069e-39 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDFDescriptor | 1.994e-39 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDFDescriptor | 6.702e-39 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDFDescriptor | 4.919e-40 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDFDescriptor | 1.592e-90 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDFDescriptor | 2.605e-90 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDFDescriptor | 1.258e-92 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDFDescriptor | 2.848e-91 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDFDescriptor | 5.315e-91 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDFDescriptor | 1.786e-90 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDFDescriptor | 1.311e-91 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDFDescriptor | 8.182e-164 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDFDescriptor | 1.339e-163 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDFDescriptor | 6.468e-166 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDFDescriptor | 1.464e-164 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDFDescriptor | 2.732e-164 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDFDescriptor | 9.183e-164 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDFDescriptor | 6.740e-165 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDFDescriptor | 8.112e-259 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDFDescriptor | 1.328e-258 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDFDescriptor | 6.413e-261 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDFDescriptor | 1.452e-259 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDFDescriptor | 2.709e-259 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDFDescriptor | 9.105e-259 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDFDescriptor | 6.682e-260 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSADescriptor | 0.808 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSADescriptor | 0.4346 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSADescriptor | 17.6139 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSADescriptor | 0.2732 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSADescriptor | 10.0777 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSADescriptor | 0.192 |
| PaDEL | 3D | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 9.6826 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation3DDescriptor | 176.9556 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Autocorrelation3DDescriptor | 125.0228 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation3DDescriptor | 2.5201 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Autocorrelation3DDescriptor | 0.5444 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Autocorrelation3DDescriptor | 4.6178 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Autocorrelation3DDescriptor | 1.2662 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 369.8463 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 16.9173 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation3DDescriptor | 329.0645 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Autocorrelation3DDescriptor | 189.663 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation3DDescriptor | 3.6989 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Autocorrelation3DDescriptor | 0.8277 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Autocorrelation3DDescriptor | 8.3831 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Autocorrelation3DDescriptor | 2.2182 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 541.1395 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 25.0712 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation3DDescriptor | 472.8085 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Autocorrelation3DDescriptor | 244.4453 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation3DDescriptor | 4.8109 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Autocorrelation3DDescriptor | 1.1383 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Autocorrelation3DDescriptor | 14.6519 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Autocorrelation3DDescriptor | 3.1798 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 698.9008 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 31.5011 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation3DDescriptor | 644.559 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Autocorrelation3DDescriptor | 167.1422 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation3DDescriptor | 4.1508 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Autocorrelation3DDescriptor | 1.0535 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Autocorrelation3DDescriptor | 16.85 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Autocorrelation3DDescriptor | 3.979 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 555.991 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 41.2643 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation3DDescriptor | 893.2234 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Autocorrelation3DDescriptor | 148.3095 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation3DDescriptor | 4.0693 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Autocorrelation3DDescriptor | 1.0815 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Autocorrelation3DDescriptor | 28.158 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Autocorrelation3DDescriptor | 5.1556 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 510.8732 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 45.2457 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation3DDescriptor | 973.3772 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Autocorrelation3DDescriptor | 76.9629 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation3DDescriptor | 7.0786 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Autocorrelation3DDescriptor | 1.5256 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Autocorrelation3DDescriptor | 12.7137 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Autocorrelation3DDescriptor | 6.3569 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 729.3635 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 45.8173 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation3DDescriptor | 1261.065 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Autocorrelation3DDescriptor | 6.9292 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation3DDescriptor | 3.0321 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Autocorrelation3DDescriptor | 0.6983 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Autocorrelation3DDescriptor | 6.8196 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Autocorrelation3DDescriptor | 6.8196 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 211.9788 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Autocorrelation3DDescriptor | 0 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSADescriptor | 341.0632 |
| PaDEL | 3D | TPSA | Topological polar surface area | Molecular property descriptor | 81.0508 |
| PaDEL | 3D | TPSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 | CPSADescriptor | 81.0508 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 7.0928 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 7.4702 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM Descriptor | 4.9134 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 5.8065 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM Descriptor | 7.0998 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM Descriptor | 7.1826 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 5.4264 |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM Descriptor | 18.7798 |
| PaDEL | 3D | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM Descriptor | 20.1094 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM Descriptor | 10.3822 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM Descriptor | 12.7991 |
| PaDEL | 3D | Vs | V total size index / weighted by relative I-state | PaDEL WHIM Descriptor | 18.8276 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM Descriptor | 18.6717 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM Descriptor | 11.8891 |
| PaDEL | 3D | WNSA-1 | PNSA-1 * total molecular surface area /1000 | CPSADescriptor | 55.0543 |
| PaDEL | 3D | WNSA-2 | PNSA-2 * total molecular surface area / 1000 | CPSADescriptor | -36.628 |
| PaDEL | 3D | WNSA-3 | PNSA-3 * total molecular surface area / 1000 | CPSADescriptor | -10.3146 |
| PaDEL | 3D | WPSA-1 | PPSA-1 * total molecular surface area / 1000 | CPSADescriptor | 123.126 |
| PaDEL | 3D | WPSA-2 | PPSA-2 * total molecular surface area /1000 | CPSADescriptor | 81.9165 |
| PaDEL | 3D | WPSA-3 | PPSA-3 * total molecular surface area / 1000 | CPSADescriptor | 8.9378 |
| PaDEL | 3D | geomDiameter | Geometrical diameter (maximum geometric eccentricity) | PaDEL Petitjean Shape Index Descriptor | 7.0625 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index Descriptor | 4.4838 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index Descriptor | 0.5751 |
| RDKit | 2D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.3285 |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 3.0346 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 221.2119 |
| 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 | 7.7236 |
| 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 | 5.9712 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 5.9712 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.6091 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 3.0629 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.0629 |
| 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 | 2.3832 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 2.3832 |
| 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 | 1.4725 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.4725 |
| 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 | 0.7632 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 0.7632 |
| 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 | 0 |
| 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 | 9.5891 |
| 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 | 11.5665 |
| 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 | 11.1462 |
| 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 | 0 |
| 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 | 12.152 |
| 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 | 13.8475 |
| 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 | 0 |
| 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 | 0 |
| RDKit | 2D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.9422 |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 136.0524 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 0.9 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 1.2 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 1.5 |
| 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 | -1.18 |
| RDKit | 2D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 10 |
| RDKit | 2D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 128.086 |
| RDKit | 2D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.003 |
| 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 | 1.8411 |
| 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 | 156.4958 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 6.9334 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 2.2131 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 1.0518 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 59.2319 |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 10.8531 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.2897 |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 10.8531 |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.1816 |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.0582 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.1816 |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -0.0582 |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.2897 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 1.0308 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 37.528 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 136.15 |
| RDKit | 2D | NHOHCount | Number of NHs or OHs | Constitutional descriptor | 0 |
| RDKit | 2D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 2 |
| RDKit | 2D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.3349 |
| RDKit | 2D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.6751 |
| 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 | 0 |
| 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 | 0 |
| RDKit | 2D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 2 |
| RDKit | 2D | NumHDonors | Number of Hydrogen Bond Donors | Constitutional descriptor | 0 |
| RDKit | 2D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 2 |
| 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 | 0 |
| 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 | 52 |
| RDKit | 2D | PBF | Plane of Best Fit | Geometrical descriptor | 0.238 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 0 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 0 |
| RDKit | 2D | PEOE_VSA11 | MOE Charge VSA Descriptor 11 | MOE-type descriptor | 11.5665 |
| 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 | 9.5891 |
| 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 | 0 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 25.9995 |
| RDKit | 2D | PEOE_VSA8 | MOE Charge VSA Descriptor 8 | MOE-type descriptor | 11.1462 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 0 |
| RDKit | 2D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 224.2608 |
| RDKit | 2D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 452.042 |
| RDKit | 2D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 669.6081 |
| RDKit | 2D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 2.2232 |
| RDKit | 2D | RingCount | The number of rings for a molecule | Constitutional descriptor | 1 |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 9.5891 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 11.5665 |
| 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 | 13.8475 |
| 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 | 23.2982 |
| 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 | 0 |
| RDKit | 2D | SlogP_VSA1 | MOE logP VSA Descriptor 1 | MOE-type descriptor | 0 |
| 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 | 0 |
| 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 | 11.5665 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 9.5891 |
| 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 | 13.8475 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 23.2982 |
| 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 | 0.0757 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 34.14 |
| RDKit | 2D | TPSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 | CPSADescriptor | 34.14 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 0 |
| RDKit | 2D | VSA_EState10 | VSA EState Descriptor 10 | MOE-type descriptor | 0 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 21.7063 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 0 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 1.0474 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | -0.1165 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 0 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 2.7454 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 3.2841 |
| 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 | 2 |
| RDKit | 2D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 2 |
| 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 | 4 |
| 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 | 0 |
| 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 | 0 |
| RDKit | 2D | fr_ether | Number of ether oxygens | Constitutional descriptor | 0 |
| 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 | 2 |
| 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 | 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 | 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 | 0.4659 |
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.