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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])CCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.5139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.229 g/mol | logS: -0.36633 | SlogP: -6.1082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0704746 | Sterimol/B1: 2.90238 | Sterimol/B2: 3.94254 | Sterimol/B3: 4.23907 | |||
| Sterimol/B4: 5.63095 | Sterimol/L: 14.1606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.85 | Positive charged surface: 252.498 | Negative charged surface: 234.352 | Volume: 229.875 | |||
| Hydrophobic surface: 128.115 | Hydrophilic surface: 358.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 1 | |||
| 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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