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| SMILES: | O1C2\C=C(/CC\C=C(/CC\C=C(\CCC2C(=C)C1=O)/C)\C(=O)[O-])\C |
| InChI: | InChI=1/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/p-1/b13-6-,14-12+,16-9-/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.872 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.416 g/mol | logS: -3.868 | SlogP: 3.0073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187758 | Sterimol/B1: 2.42718 | Sterimol/B2: 3.58973 | Sterimol/B3: 3.89489 | |||
| Sterimol/B4: 9.61247 | Sterimol/L: 14.1484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.037 | Positive charged surface: 314.829 | Negative charged surface: 229.208 | Volume: 340 | |||
| Hydrophobic surface: 350.59 | Hydrophilic surface: 193.447 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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