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| SMILES: | OC(C(NC(=O)C)C(NC(=O)C)C=O)C(O)C(=O)[O-] |
| InChI: | InChI=1/C10H16N2O7/c1-4(14)11-6(3-13)7(12-5(2)15)8(16)9(17)10(18)19/h3,6-9,16-17H,1-2H3,(H,11,14)(H,12,15)(H,18,19)/p-1/t6-,7-,8+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.6202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.237 g/mol | logS: 0.16584 | SlogP: -4.3336 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.162764 | Sterimol/B1: 3.4325 | Sterimol/B2: 3.63576 | Sterimol/B3: 4.32703 | |||
| Sterimol/B4: 6.74031 | Sterimol/L: 12.7669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.597 | Positive charged surface: 253.13 | Negative charged surface: 220.467 | Volume: 235.25 | |||
| Hydrophobic surface: 208.923 | Hydrophilic surface: 264.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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