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| SMILES: | OC1CC2C(CC(=C2)CCCCC(=O)[O-])C1\C=C/C(O)CCCCC |
| InChI: | InChI=1/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/p-1/b11-10-/t16-,17+,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.6366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.491 g/mol | logS: -3.61601 | SlogP: 2.7374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0804866 | Sterimol/B1: 3.36568 | Sterimol/B2: 3.52584 | Sterimol/B3: 3.66361 | |||
| Sterimol/B4: 11.5337 | Sterimol/L: 14.4249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.693 | Positive charged surface: 499.129 | Negative charged surface: 190.564 | Volume: 373.375 | |||
| Hydrophobic surface: 464.419 | Hydrophilic surface: 225.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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