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| SMILES: | O=C([O-])C([NH2+]C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-] |
| InChI: | InChI=1/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t3-,4-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 246.151 g/mol | logS: -0.12209 | SlogP: -7.9332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.318088 | Sterimol/B1: 3.19674 | Sterimol/B2: 4.09462 | Sterimol/B3: 4.37912 | |||
| Sterimol/B4: 4.65839 | Sterimol/L: 10.5764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 390.932 | Positive charged surface: 146.529 | Negative charged surface: 244.403 | Volume: 184.375 | |||
| Hydrophobic surface: 75.4296 | Hydrophilic surface: 315.5024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | 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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