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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C(NC(=O)C)C |
| InChI: | InChI=1/C9H14N2O6/c1-4(10-5(2)12)8(15)11-6(9(16)17)3-7(13)14/h4,6H,3H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.2404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 244.203 g/mol | logS: -0.66475 | SlogP: -4.1143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108488 | Sterimol/B1: 2.62203 | Sterimol/B2: 2.78799 | Sterimol/B3: 4.35469 | |||
| Sterimol/B4: 6.16716 | Sterimol/L: 13.2321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.798 | Positive charged surface: 223.709 | Negative charged surface: 220.089 | Volume: 209.625 | |||
| Hydrophobic surface: 179.325 | Hydrophilic surface: 264.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 1 | ||||
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