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| SMILES: | O1C2C(CC3OC2C(CCC\C(=C\CCC3(O)C)\C)C)C(=C)C1=O |
| InChI: | InChI=1/C20H30O4/c1-12-7-5-9-13(2)17-18-15(14(3)19(21)24-18)11-16(23-17)20(4,22)10-6-8-12/h8,13,15-18,22H,3,5-7,9-11H2,1-2,4H3/b12-8-/t13-,15+,16+,17-,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=152.711 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: 0.22627 | Sterimol/B1: 2.31036 | Sterimol/B2: 3.096 | Sterimol/B3: 4.98789 | |||
| Sterimol/B4: 9.20843 | Sterimol/L: 14.1627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.24 | Positive charged surface: 378.769 | Negative charged surface: 166.471 | Volume: 337.625 | |||
| Hydrophobic surface: 381.487 | Hydrophilic surface: 163.753 | |||||
| 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.