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| SMILES: | O1CC(O)C(O)C([O-])C1(O)CNC(Cc1c2cc(O)ccc2[nH]c1)C(=O)[O-] |
| InChI: | InChI=1/C17H21N2O8/c20-9-1-2-11-10(4-9)8(5-18-11)3-12(16(24)25)19-7-17(26)15(23)14(22)13(21)6-27-17/h1-2,4-5,12-15,18-22,26H,3,6-7H2,(H,24,25)/q-1/p-1/t12-,13+,14+,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.353 g/mol | logS: -0.97989 | SlogP: -2.63623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164977 | Sterimol/B1: 2.54619 | Sterimol/B2: 3.93899 | Sterimol/B3: 4.48865 | |||
| Sterimol/B4: 9.64249 | Sterimol/L: 13.3244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.084 | Positive charged surface: 333.326 | Negative charged surface: 235.174 | Volume: 324.875 | |||
| Hydrophobic surface: 294.306 | Hydrophilic surface: 276.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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