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| SMILES: | O1C(O)(C[NH2+]C(CC(=O)[O-])C(=O)[O-])C([O-])C(O)C1CO |
| InChI: | InChI=1/C10H16NO9/c12-2-5-7(15)8(16)10(19,20-5)3-11-4(9(17)18)1-6(13)14/h4-5,7-8,11-12,15,19H,1-3H2,(H,13,14)(H,17,18)/q-1/p-1/t4-,5-,7+,8-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.3847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.228 g/mol | logS: 0.66361 | SlogP: -6.952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200747 | Sterimol/B1: 2.69135 | Sterimol/B2: 3.45782 | Sterimol/B3: 4.97014 | |||
| Sterimol/B4: 6.18969 | Sterimol/L: 12.8048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.538 | Positive charged surface: 253.688 | Negative charged surface: 202.85 | Volume: 231.375 | |||
| Hydrophobic surface: 175.613 | Hydrophilic surface: 280.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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