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| SMILES: | S(CC(=O)[O-])C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C |
| InChI: | InChI=1/C21H32O3S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(25-12-19(23)24)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,23,24)/p-1/t14-,15+,16-,17+,18-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.542 g/mol | logS: -5.06744 | SlogP: 3.1618 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104649 | Sterimol/B1: 2.10368 | Sterimol/B2: 4.19895 | Sterimol/B3: 4.35449 | |||
| Sterimol/B4: 5.78806 | Sterimol/L: 17.5039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.913 | Positive charged surface: 390.275 | Negative charged surface: 194.638 | Volume: 363.75 | |||
| Hydrophobic surface: 390.369 | Hydrophilic surface: 194.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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