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| SMILES: | OCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C9H15N3O7/c10-4(1-6(14)15)8(18)12-5(3-13)9(19)11-2-7(16)17/h4-5,13H,1-3,10H2,(H,11,19)(H,12,18)(H,14,15)(H,16,17)/p-1/t4-,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=2.76574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.225 g/mol | logS: 0.20539 | SlogP: -6.9199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635082 | Sterimol/B1: 3.08954 | Sterimol/B2: 3.57231 | Sterimol/B3: 3.66316 | |||
| Sterimol/B4: 5.72785 | Sterimol/L: 15.3917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.587 | Positive charged surface: 274.183 | Negative charged surface: 204.404 | Volume: 227.5 | |||
| Hydrophobic surface: 140.618 | Hydrophilic surface: 337.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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