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| SMILES: | O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-] |
| InChI: | InChI=1/C19H24O5/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/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.4982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.388 g/mol | logS: -3.33526 | SlogP: 0.8015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206495 | Sterimol/B1: 3.69033 | Sterimol/B2: 3.72347 | Sterimol/B3: 5.13976 | |||
| Sterimol/B4: 6.22255 | Sterimol/L: 13.1828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.681 | Positive charged surface: 314.151 | Negative charged surface: 181.53 | Volume: 304.875 | |||
| Hydrophobic surface: 308.368 | Hydrophilic surface: 187.313 | |||||
| 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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