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| SMILES: | O=C([O-])C(\N=C(\C(=N\C(CCC(=O)[O-])C(=O)[O-])\c1ccccc1)/c1c cccc1)CCC(=O)[O-] |
| InChI: | InChI=1/C24H24N2O8/c27-19(28)13-11-17(23(31)32)25-21(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)26-18(24(33)34)12-14-20(29)30/h1-10,17-18H,11-14H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-4/b25-21-,26-22-/t17-,18+ |
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Potential Energy Epot(MMFF94)=184.439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.43 g/mol | logS: -5.17112 | SlogP: -2.7378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.507576 | Sterimol/B1: 2.19516 | Sterimol/B2: 3.0711 | Sterimol/B3: 9.52737 | |||
| Sterimol/B4: 9.55573 | Sterimol/L: 15.0599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.317 | Positive charged surface: 297.969 | Negative charged surface: 376.347 | Volume: 417.625 | |||
| Hydrophobic surface: 371.02 | Hydrophilic surface: 303.297 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 8 | 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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