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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C)CC(=O)[O-] |
| InChI: | InChI=1/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.0813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.231 g/mol | logS: -0.67752 | SlogP: -5.6041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197099 | Sterimol/B1: 2.82424 | Sterimol/B2: 3.76622 | Sterimol/B3: 5.34823 | |||
| Sterimol/B4: 6.52277 | Sterimol/L: 13.8071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.884 | Positive charged surface: 235.089 | Negative charged surface: 274.795 | Volume: 249.25 | |||
| Hydrophobic surface: 178.318 | Hydrophilic surface: 331.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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