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| SMILES: | O=C1CCC2(C3C(C4CCC(C(C(=O)[O-])C)C4(CC3)C)C=CC2=C1)C |
| InChI: | InChI=1/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4-5,12-13,16-19H,6-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17-,18-,19-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.3211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.471 g/mol | logS: -6.439 | SlogP: 3.2965 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.1841 | Sterimol/B1: 2.19697 | Sterimol/B2: 3.21106 | Sterimol/B3: 5.35143 | |||
| Sterimol/B4: 6.52218 | Sterimol/L: 15.8867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.366 | Positive charged surface: 342.902 | Negative charged surface: 203.464 | Volume: 349.25 | |||
| Hydrophobic surface: 372.204 | Hydrophilic surface: 174.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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