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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.6499 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: 0.350669 | Sterimol/B1: 2.92132 | Sterimol/B2: 4.796 | Sterimol/B3: 5.64058 | |||
| Sterimol/B4: 6.30718 | Sterimol/L: 10.9887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.413 | Positive charged surface: 311.104 | Negative charged surface: 164.309 | Volume: 257.875 | |||
| Hydrophobic surface: 196.619 | Hydrophilic surface: 278.794 | |||||
| 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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