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| SMILES: | O1CC(CC12C1(C(CCC2C)C(CO)(C)C(O)CC1)C)(CC(=O)[O-])CO |
| InChI: | InChI=1/C20H34O6/c1-13-4-5-14-17(2,10-21)15(23)6-7-18(14,3)20(13)9-19(11-22,12-26-20)8-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/p-1/t13-,14-,15+,17+,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.7029 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -2.01955 | SlogP: 0.4699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200335 | Sterimol/B1: 2.45391 | Sterimol/B2: 3.6632 | Sterimol/B3: 4.79105 | |||
| Sterimol/B4: 8.25488 | Sterimol/L: 14.5193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.636 | Positive charged surface: 379.724 | Negative charged surface: 164.912 | Volume: 357.375 | |||
| Hydrophobic surface: 332.896 | Hydrophilic surface: 211.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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