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| SMILES: | P(OCC1OC(N2C=CC(=O)NC2=O)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-18.7713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.167 g/mol | logS: -0.20658 | SlogP: -3.6971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0730622 | Sterimol/B1: 2.71239 | Sterimol/B2: 2.99146 | Sterimol/B3: 3.05324 | |||
| Sterimol/B4: 7.29357 | Sterimol/L: 13.2374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.787 | Positive charged surface: 210.607 | Negative charged surface: 250.181 | Volume: 229.125 | |||
| Hydrophobic surface: 147.654 | Hydrophilic surface: 313.133 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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