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| SMILES: | O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C/NC(CC(O)=O)C(O)=O |
| InChI: | InChI=1/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-5,7,13H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/b6-4+/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=15.4885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.266 g/mol | logS: -0.99892 | SlogP: -1.1254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0724996 | Sterimol/B1: 2.33438 | Sterimol/B2: 4.22784 | Sterimol/B3: 4.49603 | |||
| Sterimol/B4: 5.36156 | Sterimol/L: 14.1706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.631 | Positive charged surface: 313.164 | Negative charged surface: 201.467 | Volume: 260.625 | |||
| Hydrophobic surface: 174.942 | Hydrophilic surface: 339.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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