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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/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=145.434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.422 g/mol | logS: -2.92335 | SlogP: 1.8141 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.225031 | Sterimol/B1: 2.14536 | Sterimol/B2: 4.08143 | Sterimol/B3: 5.0785 | |||
| Sterimol/B4: 7.33469 | Sterimol/L: 14.1213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.225 | Positive charged surface: 354.188 | Negative charged surface: 200.038 | Volume: 338.5 | |||
| Hydrophobic surface: 371.488 | Hydrophilic surface: 182.737 | |||||
| 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.