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| SMILES: | O1C2(CCC1(CC(=O)[O-])CO)C1(C(CCC2C)C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C20H34O6/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/p-1/t13-,14-,15-,17-,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.1871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -2.27043 | SlogP: 0.6124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.279945 | Sterimol/B1: 2.42802 | Sterimol/B2: 3.40761 | Sterimol/B3: 5.39756 | |||
| Sterimol/B4: 9.08699 | Sterimol/L: 13.5532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.869 | Positive charged surface: 353.852 | Negative charged surface: 182.018 | Volume: 360.875 | |||
| Hydrophobic surface: 321.095 | Hydrophilic surface: 214.774 | |||||
| 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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