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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)c2ccccc2)C1OCC |
| InChI: | InChI=1/C21H27NO9/c1-5-27-21-17(22-20(26)15-9-7-6-8-10-15)19(30-14(4)25)18(29-13(3)24)16(31-21)11-28-12(2)23/h6-10,16-19,21H,5,11H2,1-4H3,(H,22,26)/t16-,17-,18+,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.445 g/mol | logS: -3.41966 | SlogP: 0.9729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126272 | Sterimol/B1: 2.46466 | Sterimol/B2: 4.17703 | Sterimol/B3: 4.73012 | |||
| Sterimol/B4: 11.6885 | Sterimol/L: 18.3258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.817 | Positive charged surface: 461.732 | Negative charged surface: 279.085 | Volume: 401.5 | |||
| Hydrophobic surface: 591.039 | Hydrophilic surface: 149.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.