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| SMILES: | O1C2C(C(C)C1=O)C(OC(=O)\C(=C\C)\C)C1(C(C=CC1=O)C(C)C2O)C |
| InChI: | InChI=1/C20H26O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10-12,14-17,22H,1-5H3/b9-6+/t10-,11+,12-,14+,15-,16+,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=170.361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.422 g/mol | logS: -2.6099 | SlogP: 1.8141 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.150287 | Sterimol/B1: 3.47184 | Sterimol/B2: 3.90521 | Sterimol/B3: 4.93035 | |||
| Sterimol/B4: 6.45059 | Sterimol/L: 15.0392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.017 | Positive charged surface: 320.8 | Negative charged surface: 236.218 | Volume: 338.75 | |||
| Hydrophobic surface: 346.123 | Hydrophilic surface: 210.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.