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| SMILES: | OC1C(O)C(NC(=O)C)c2n(C1CO)c(cn2)CC(=O)[O-] |
| InChI: | InChI=1/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/p-1/t7-,9-,10+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.8706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.275 g/mol | logS: 0.14612 | SlogP: -3.18753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114396 | Sterimol/B1: 3.49384 | Sterimol/B2: 3.57197 | Sterimol/B3: 3.67499 | |||
| Sterimol/B4: 5.8986 | Sterimol/L: 12.723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.819 | Positive charged surface: 296.255 | Negative charged surface: 174.564 | Volume: 251.375 | |||
| Hydrophobic surface: 253.968 | Hydrophilic surface: 216.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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