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| SMILES: | P(OC\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)(=O)([O-])[O- ] |
| InChI: | InChI=1/C20H31O4P/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H2,21,22,23)/p-2/b9-6-,12-11+,16-8+,17-13- |
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Potential Energy Epot(MMFF94)=36.3327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.422 g/mol | logS: -7.32967 | SlogP: 3.2931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18046 | Sterimol/B1: 2.16763 | Sterimol/B2: 3.20236 | Sterimol/B3: 5.87723 | |||
| Sterimol/B4: 9.00856 | Sterimol/L: 14.6489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.324 | Positive charged surface: 404.372 | Negative charged surface: 253.951 | Volume: 370.75 | |||
| Hydrophobic surface: 497.194 | Hydrophilic surface: 161.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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