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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(=O)CCCCC |
| InChI: | InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.9421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.455 g/mol | logS: -3.14457 | SlogP: 3.4593 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0483715 | Sterimol/B1: 3.25989 | Sterimol/B2: 3.69175 | Sterimol/B3: 4.16596 | |||
| Sterimol/B4: 9.62349 | Sterimol/L: 19.1386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.4 | Positive charged surface: 491.045 | Negative charged surface: 204.354 | Volume: 360.625 | |||
| Hydrophobic surface: 451.762 | Hydrophilic surface: 243.638 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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