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| SMILES: | O1C(CO)C(O)C(OC(C(=O)[O-])C)C(NC(=O)C)C1O |
| InChI: | InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6+,7+,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.6381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.264 g/mol | logS: -0.0612 | SlogP: -3.9149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884933 | Sterimol/B1: 2.74945 | Sterimol/B2: 3.67712 | Sterimol/B3: 3.99516 | |||
| Sterimol/B4: 7.44984 | Sterimol/L: 12.3606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.45 | Positive charged surface: 298.116 | Negative charged surface: 181.334 | Volume: 248 | |||
| Hydrophobic surface: 235.408 | Hydrophilic surface: 244.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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