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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(NC(=O)C)C1O |
| InChI: | InChI=1/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-1/t3-,4+,5+,6-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.6941 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 234.184 g/mol | logS: 0.40865 | SlogP: -4.32 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.265656 | Sterimol/B1: 3.20743 | Sterimol/B2: 3.43326 | Sterimol/B3: 4.65921 | |||
| Sterimol/B4: 4.81232 | Sterimol/L: 11.6727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 392.069 | Positive charged surface: 224.337 | Negative charged surface: 167.731 | Volume: 187.875 | |||
| Hydrophobic surface: 156.113 | Hydrophilic surface: 235.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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