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| SMILES: | S(OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.54 g/mol | logS: -5.71743 | SlogP: 3.9998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0875034 | Sterimol/B1: 2.17837 | Sterimol/B2: 3.16257 | Sterimol/B3: 4.68751 | |||
| Sterimol/B4: 6.50804 | Sterimol/L: 18.2408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.004 | Positive charged surface: 359.385 | Negative charged surface: 238.619 | Volume: 373.125 | |||
| Hydrophobic surface: 401.412 | Hydrophilic surface: 196.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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