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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)CC(=O)N |
| InChI: | InChI=1/C16H22N2O7/c1-8(20)18-13-15(23)14(22)11(7-19)25-16(13)24-10-4-2-9(3-5-10)6-12(17)21/h2-5,11,13-16,19,22-23H,6-7H2,1H3,(H2,17,21)(H,18,20)/t11-,13-,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.359 g/mol | logS: -1.49337 | SlogP: -1.96313 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753454 | Sterimol/B1: 2.22616 | Sterimol/B2: 3.39701 | Sterimol/B3: 3.54118 | |||
| Sterimol/B4: 10.4576 | Sterimol/L: 15.1959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.45 | Positive charged surface: 420.926 | Negative charged surface: 174.523 | Volume: 315.875 | |||
| Hydrophobic surface: 328.652 | Hydrophilic surface: 266.798 | |||||
| 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.