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| SMILES: | S(OC(C)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)(=O)(=O)[O- ] |
| InChI: | InChI=1/C21H32O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,23H,4-11H2,1-3H3,(H,24,25,26)/p-1/t13-,16-,17+,18-,19+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.539 g/mol | logS: -5.13791 | SlogP: 3.1147 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152682 | Sterimol/B1: 3.69013 | Sterimol/B2: 4.61587 | Sterimol/B3: 4.82033 | |||
| Sterimol/B4: 5.63766 | Sterimol/L: 15.6317 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.917 | Positive charged surface: 343.972 | Negative charged surface: 233.945 | Volume: 378.625 | |||
| Hydrophobic surface: 364.677 | Hydrophilic surface: 213.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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