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| SMILES: | P(O)(O)(=O)CC(=O)Nc1cccc(C(=O)[O-])c1C(=O)[O-] |
| InChI: | InChI=1/C10H10NO8P/c12-7(4-20(17,18)19)11-6-3-1-2-5(9(13)14)8(6)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19)/p-2 |
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Potential Energy Epot(MMFF94)=-38.8522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.147 g/mol | logS: -1.37715 | SlogP: -3.5404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553073 | Sterimol/B1: 2.56886 | Sterimol/B2: 3.29211 | Sterimol/B3: 3.60496 | |||
| Sterimol/B4: 6.50499 | Sterimol/L: 13.2156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.119 | Positive charged surface: 169.515 | Negative charged surface: 273.604 | Volume: 222 | |||
| Hydrophobic surface: 160.002 | Hydrophilic surface: 283.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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