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| SMILES: | O1C23C(C(C)(C(O)C=C2)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-] |
| InChI: | InChI=1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.2299 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.372 g/mol | logS: -3.43754 | SlogP: 0.5775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202249 | Sterimol/B1: 3.66643 | Sterimol/B2: 3.89713 | Sterimol/B3: 5.05881 | |||
| Sterimol/B4: 5.97978 | Sterimol/L: 13.1557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.53 | Positive charged surface: 297.866 | Negative charged surface: 194.663 | Volume: 299.125 | |||
| Hydrophobic surface: 278.663 | Hydrophilic surface: 213.867 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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