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| SMILES: | S(OCC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C20H32O5S/c1-19-9-7-15(21)11-13(19)3-5-16-17-6-4-14(12-25-26(22,23)24)20(17,2)10-8-18(16)19/h3,14-18,21H,4-12H2,1-2H3,(H,22,23,24)/p-1/t14-,15+,16+,17+,18-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.2753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.529 g/mol | logS: -5.49603 | SlogP: 3.4031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917417 | Sterimol/B1: 2.28972 | Sterimol/B2: 3.64441 | Sterimol/B3: 5.09352 | |||
| Sterimol/B4: 5.22915 | Sterimol/L: 18.2428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.799 | Positive charged surface: 372.385 | Negative charged surface: 216.414 | Volume: 359.75 | |||
| Hydrophobic surface: 373.727 | Hydrophilic surface: 215.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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