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| SMILES: | O1C(CO)C(O)C(NC(=O)CNC(OCc2ccccc2)=O)C(O)C1OC |
| InChI: | InChI=1/C17H24N2O8/c1-25-16-15(23)13(14(22)11(8-20)27-16)19-12(21)7-18-17(24)26-9-10-5-3-2-4-6-10/h2-6,11,13-16,20,22-23H,7-9H2,1H3,(H,18,24)(H,19,21)/t11-,13+,14+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.9188 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.385 g/mol | logS: -1.48763 | SlogP: -1.2506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446911 | Sterimol/B1: 2.13486 | Sterimol/B2: 3.60442 | Sterimol/B3: 4.87435 | |||
| Sterimol/B4: 7.31025 | Sterimol/L: 20.8298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.388 | Positive charged surface: 489.366 | Negative charged surface: 183.022 | Volume: 345.625 | |||
| Hydrophobic surface: 427.782 | Hydrophilic surface: 244.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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.