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| SMILES: | OC1CC2C(C\C(\C2)=C\CCCC(=O)[O-])C1\C=C\C(O)C\C=C\CC |
| InChI: | InChI=1/C21H32O4/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/h3-4,7,10-11,16-20,22-23H,2,5-6,8-9,12-14H2,1H3,(H,24,25)/p-1/b4-3+,11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.475 g/mol | logS: -3.39204 | SlogP: 2.5134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.051168 | Sterimol/B1: 2.98898 | Sterimol/B2: 4.79783 | Sterimol/B3: 5.32283 | |||
| Sterimol/B4: 5.39207 | Sterimol/L: 21.8783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.316 | Positive charged surface: 495.061 | Negative charged surface: 208.256 | Volume: 368 | |||
| Hydrophobic surface: 460.456 | Hydrophilic surface: 242.86 | |||||
| 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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