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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])CC(=O)[O-] |
| InChI: | InChI=1/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/p-2/t4-,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=-5.84337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.202 g/mol | logS: -0.16456 | SlogP: -6.4983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803426 | Sterimol/B1: 3.11361 | Sterimol/B2: 3.524 | Sterimol/B3: 4.70087 | |||
| Sterimol/B4: 5.18996 | Sterimol/L: 12.8549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 444.581 | Positive charged surface: 222.022 | Negative charged surface: 222.558 | Volume: 210.875 | |||
| Hydrophobic surface: 111.104 | Hydrophilic surface: 333.477 | |||||
| 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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