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| SMILES: | S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1OC)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,15-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.9262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.469 g/mol | logS: -4.88509 | SlogP: 2.75117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08168 | Sterimol/B1: 2.16634 | Sterimol/B2: 4.80174 | Sterimol/B3: 5.23754 | |||
| Sterimol/B4: 5.29724 | Sterimol/L: 16.5779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.766 | Positive charged surface: 367.844 | Negative charged surface: 212.921 | Volume: 339.625 | |||
| Hydrophobic surface: 397.974 | Hydrophilic surface: 182.792 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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