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| SMILES: | S(OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.5311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.486 g/mol | logS: -4.06009 | SlogP: 3.3637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102886 | Sterimol/B1: 2.56353 | Sterimol/B2: 3.07667 | Sterimol/B3: 4.97571 | |||
| Sterimol/B4: 5.44287 | Sterimol/L: 16.7564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.355 | Positive charged surface: 327.082 | Negative charged surface: 226.272 | Volume: 335.5 | |||
| Hydrophobic surface: 353.718 | Hydrophilic surface: 199.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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