Type: Ionized
Formula: C9H10NO7-3
| SMILES: |
O=C(NC(CC(C(=O)[O-])C)(C(=O)[O-])C(=O)[O-])C |
| InChI: |
InChI=1/C9H13NO7/c1-4(6(12)13)3-9(7(14)15,8(16)17)10-5(2)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t4-/m0/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 244.179 g/mol | logS: -0.8248 | SlogP: -4.8628 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.190115 | Sterimol/B1: 2.54197 | Sterimol/B2: 4.24689 | Sterimol/B3: 4.55911 |
| Sterimol/B4: 5.52701 | Sterimol/L: 12.5059 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 411.833 | Positive charged surface: 174.427 | Negative charged surface: 237.406 | Volume: 198.25 |
| Hydrophobic surface: 151.713 | Hydrophilic surface: 260.12 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 |
| Chiral centers: 1 | | | |
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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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