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| SMILES: | P(OCC(O)C(O)C(O)CNC=1NC(=O)NC(=O)C=1N)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=-16.9338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.212 g/mol | logS: 0.58788 | SlogP: -6.599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322909 | Sterimol/B1: 2.54693 | Sterimol/B2: 3.68768 | Sterimol/B3: 4.05792 | |||
| Sterimol/B4: 4.90693 | Sterimol/L: 17.321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.29 | Positive charged surface: 284.873 | Negative charged surface: 245.416 | Volume: 262.375 | |||
| Hydrophobic surface: 106.188 | Hydrophilic surface: 424.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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