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| SMILES: | S(Oc1cc2CCC3C4CCCC4(CCC3c2cc1)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1/t15-,16+,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.2983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.444 g/mol | logS: -7.43317 | SlogP: 3.77177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753181 | Sterimol/B1: 2.62327 | Sterimol/B2: 3.00473 | Sterimol/B3: 3.83215 | |||
| Sterimol/B4: 5.84617 | Sterimol/L: 16.2264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.063 | Positive charged surface: 312.37 | Negative charged surface: 217.693 | Volume: 307.75 | |||
| Hydrophobic surface: 384.687 | Hydrophilic surface: 145.376 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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