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| SMILES: | OC1CC(O)C(\C=C/C(O)CCCC(O)C)C1C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/p-1/b4-2-,12-11-/t14-,15-,16+,17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=40.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -1.95213 | SlogP: 0.679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132192 | Sterimol/B1: 2.70835 | Sterimol/B2: 5.0301 | Sterimol/B3: 5.45635 | |||
| Sterimol/B4: 7.75344 | Sterimol/L: 15.3714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.289 | Positive charged surface: 460.967 | Negative charged surface: 211.322 | Volume: 375.25 | |||
| Hydrophobic surface: 382.895 | Hydrophilic surface: 289.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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