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| SMILES: | O1C(CO)C(O)C(OC(C(=O)[O-])C)C(N(C(O)=O)C)C1O |
| InChI: | InChI=1/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/p-1/t4-,5-,6+,7+,8+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.7613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.263 g/mol | logS: 0.38766 | SlogP: -3.4412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.253497 | Sterimol/B1: 3.78348 | Sterimol/B2: 4.10797 | Sterimol/B3: 4.15405 | |||
| Sterimol/B4: 7.55007 | Sterimol/L: 12.0056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.938 | Positive charged surface: 308.345 | Negative charged surface: 166.593 | Volume: 258.5 | |||
| Hydrophobic surface: 194.986 | Hydrophilic surface: 279.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | ||||
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