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| SMILES: | O1\C(=N\OC(=O)Nc2ccccc2)\C(NC(=O)C)C(O)C(O)C1CO |
| InChI: | InChI=1/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14+/t10-,11-,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=144.792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.331 g/mol | logS: -1.90827 | SlogP: -0.8338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0418428 | Sterimol/B1: 2.53598 | Sterimol/B2: 3.21966 | Sterimol/B3: 3.3456 | |||
| Sterimol/B4: 8.9214 | Sterimol/L: 16.2171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.436 | Positive charged surface: 353.371 | Negative charged surface: 228.065 | Volume: 304.625 | |||
| Hydrophobic surface: 345.213 | Hydrophilic surface: 236.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.