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| SMILES: | S(OC1CCC2(C(=CCC3C4CCC(C(=O)C)C4(CCC23)C)C1O)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C21H32O6S/c1-12(22)14-6-7-15-13-4-5-17-19(23)18(27-28(24,25)26)9-11-21(17,3)16(13)8-10-20(14,15)2/h5,13-16,18-19,23H,4,6-11H2,1-3H3,(H,24,25,26)/p-1/t13-,14+,15-,16+,18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.539 g/mol | logS: -5.31952 | SlogP: 2.9706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102326 | Sterimol/B1: 3.38215 | Sterimol/B2: 3.40148 | Sterimol/B3: 5.03156 | |||
| Sterimol/B4: 5.15906 | Sterimol/L: 18.7623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.26 | Positive charged surface: 369.589 | Negative charged surface: 240.671 | Volume: 377.75 | |||
| Hydrophobic surface: 393.781 | Hydrophilic surface: 216.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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