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| SMILES: | P(OC\C=C(\C=C\C=C(\C=C/C12OC1(CCCC2(C)C)C)/C)/C)(=O)([O-])[O -] |
| InChI: | InChI=1/C20H31O5P/c1-16(8-6-9-17(2)11-15-24-26(21,22)23)10-14-20-18(3,4)12-7-13-19(20,5)25-20/h6,8-11,14H,7,12-13,15H2,1-5H3,(H2,21,22,23)/p-2/b9-6+,14-10-,16-8+,17-11-/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.6803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.421 g/mol | logS: -5.23465 | SlogP: 2.5043 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138945 | Sterimol/B1: 3.24653 | Sterimol/B2: 3.47951 | Sterimol/B3: 5.09237 | |||
| Sterimol/B4: 8.5269 | Sterimol/L: 14.5347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.911 | Positive charged surface: 379.334 | Negative charged surface: 269.576 | Volume: 376.5 | |||
| Hydrophobic surface: 475.322 | Hydrophilic surface: 173.589 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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