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| SMILES: | S(OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(C(=O)[O-])C(O)CC23C)(C)C)C )C1(C)C)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C30H48O7S/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/p-2/t19-,20+,21-,22-,23-,27-,28+,29-,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=147.149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 550.757 g/mol | logS: -8.40016 | SlogP: 4.3542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143327 | Sterimol/B1: 2.30473 | Sterimol/B2: 3.79104 | Sterimol/B3: 5.13688 | |||
| Sterimol/B4: 8.86914 | Sterimol/L: 18.1073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.565 | Positive charged surface: 428.065 | Negative charged surface: 285.5 | Volume: 523.25 | |||
| Hydrophobic surface: 431.62 | Hydrophilic surface: 281.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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