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| SMILES: | S(CCCCCC(=O)[O-])C1C(=O)C(CC1\C=C\C(O)C(CCCC)(C)C)(C)C |
| InChI: | InChI=1/C23H40O4S/c1-6-7-14-22(2,3)18(24)13-12-17-16-23(4,5)21(27)20(17)28-15-10-8-9-11-19(25)26/h12-13,17-18,20,24H,6-11,14-16H2,1-5H3,(H,25,26)/p-1/b13-12+/t17-,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.0489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.627 g/mol | logS: -4.8313 | SlogP: 4.1472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439613 | Sterimol/B1: 3.06065 | Sterimol/B2: 4.16947 | Sterimol/B3: 4.46865 | |||
| Sterimol/B4: 9.7852 | Sterimol/L: 22.582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.984 | Positive charged surface: 548.594 | Negative charged surface: 245.391 | Volume: 436.125 | |||
| Hydrophobic surface: 527.384 | Hydrophilic surface: 266.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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