Type: Ionized
Formula: C8H10NO6-3
| SMILES: |
O=C([O-])C(CC)(CNCC(=O)[O-])C(=O)[O-] |
| InChI: |
InChI=1/C8H13NO6/c1-2-8(6(12)13,7(14)15)4-9-3-5(10)11/h9H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 216.169 g/mol | logS: -0.59982 | SlogP: -4.7779 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.211899 | Sterimol/B1: 2.44061 | Sterimol/B2: 3.58978 | Sterimol/B3: 4.47306 |
| Sterimol/B4: 6.66604 | Sterimol/L: 11.9696 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 385 | Positive charged surface: 169.166 | Negative charged surface: 215.834 | Volume: 179.125 |
| Hydrophobic surface: 127.582 | Hydrophilic surface: 257.418 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 |
| Chiral centers: 0 | | | |
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| 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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