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| SMILES: | O1C(C(O)=O)C(O)C(O)C(O)C1ON(C(=O)C)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C16H21NO9/c1-3-24-10-6-4-9(5-7-10)17(8(2)18)26-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-7,11-14,16,19-21H,3H2,1-2H3,(H,22,23)/t11-,12-,13+,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.342 g/mol | logS: -1.68092 | SlogP: -0.738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.077263 | Sterimol/B1: 3.09474 | Sterimol/B2: 4.34191 | Sterimol/B3: 5.30375 | |||
| Sterimol/B4: 7.34934 | Sterimol/L: 16.3088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.888 | Positive charged surface: 383.824 | Negative charged surface: 215.063 | Volume: 322.75 | |||
| Hydrophobic surface: 336.258 | Hydrophilic surface: 262.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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Ions/Tautomers related molecules
