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| SMILES: | P(OCC(C(O)C(=O)NCCC(=O)[O-])(C)C)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.9806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.192 g/mol | logS: -0.03217 | SlogP: -4.5952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139393 | Sterimol/B1: 2.46021 | Sterimol/B2: 3.60485 | Sterimol/B3: 4.02294 | |||
| Sterimol/B4: 7.07174 | Sterimol/L: 14.8682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.127 | Positive charged surface: 229.093 | Negative charged surface: 258.034 | Volume: 236.875 | |||
| Hydrophobic surface: 165.432 | Hydrophilic surface: 321.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 5 | 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: 0 | ||||
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