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| SMILES: | O1C2C3OC(=O)C(C3CC(O)C1(CC\C=C(/CCCC2C)\C)C)=C |
| InChI: | InChI=1/C20H30O4/c1-12-7-5-9-13(2)17-18-15(14(3)19(22)23-18)11-16(21)20(4,24-17)10-6-8-12/h8,13,15-18,21H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16+,17+,18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=154.306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.456 g/mol | logS: -3.41242 | SlogP: 3.5392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226607 | Sterimol/B1: 2.28903 | Sterimol/B2: 4.29709 | Sterimol/B3: 6.18939 | |||
| Sterimol/B4: 7.08357 | Sterimol/L: 12.9618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.456 | Positive charged surface: 354.586 | Negative charged surface: 174.871 | Volume: 335.875 | |||
| Hydrophobic surface: 361.388 | Hydrophilic surface: 168.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.