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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(=O)[O-] |
| InChI: | InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17-,18+,20+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.2749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.47 g/mol | logS: -4.27943 | SlogP: 2.5555 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.179453 | Sterimol/B1: 2.8923 | Sterimol/B2: 4.31523 | Sterimol/B3: 4.53022 | |||
| Sterimol/B4: 7.05655 | Sterimol/L: 15.5715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.624 | Positive charged surface: 355.075 | Negative charged surface: 211.549 | Volume: 356.625 | |||
| Hydrophobic surface: 362.182 | Hydrophilic surface: 204.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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