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| SMILES: | P(O)(O)(=O)C(CNC(=O)C(O)C(CO)(C)C)C(=O)[O-] |
| InChI: | InChI=1/C9H18NO8P/c1-9(2,4-11)6(12)7(13)10-3-5(8(14)15)19(16,17)18/h5-6,11-12H,3-4H2,1-2H3,(H,10,13)(H,14,15)(H2,16,17,18)/p-1/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=-81.43 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.208 g/mol | logS: 0.44989 | SlogP: -4.292 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14148 | Sterimol/B1: 2.5461 | Sterimol/B2: 2.81602 | Sterimol/B3: 4.44435 | |||
| Sterimol/B4: 5.65738 | Sterimol/L: 13.1248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.8 | Positive charged surface: 259.968 | Negative charged surface: 183.833 | Volume: 237.375 | |||
| Hydrophobic surface: 163.441 | Hydrophilic surface: 280.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| 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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