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| SMILES: | OC1C([O-])C([NH2+]C2C=C(CO)C(O)C(O)C2O)CC(O)(CO)C1O |
| InChI: | InChI=1/C14H24NO9/c16-3-5-1-6(9(19)11(21)8(5)18)15-7-2-14(24,4-17)13(23)12(22)10(7)20/h1,6-13,15-19,21-24H,2-4H2/q-1/p+1/t6-,7+,8+,9-,10-,11+,12+,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.9758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.352 g/mol | logS: 1.40339 | SlogP: -6.05 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109192 | Sterimol/B1: 2.97408 | Sterimol/B2: 3.69427 | Sterimol/B3: 5.01383 | |||
| Sterimol/B4: 5.55498 | Sterimol/L: 13.0675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.801 | Positive charged surface: 387.464 | Negative charged surface: 144.337 | Volume: 298.875 | |||
| Hydrophobic surface: 203.852 | Hydrophilic surface: 327.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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