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| SMILES: | S(OC1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22H,5-12H2,1-3H3,(H,23,24,25)/p-1/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.7052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.556 g/mol | logS: -5.82324 | SlogP: 3.7916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0801224 | Sterimol/B1: 2.55185 | Sterimol/B2: 3.82652 | Sterimol/B3: 4.76247 | |||
| Sterimol/B4: 4.95859 | Sterimol/L: 19.0489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.664 | Positive charged surface: 393.038 | Negative charged surface: 213.626 | Volume: 379.125 | |||
| Hydrophobic surface: 391.523 | Hydrophilic surface: 215.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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