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| SMILES: | O1C(C)C([NH2+]C2C=C(CO)C(O)C(O)C2O)C([O-])C(O)C1O |
| InChI: | InChI=1/C13H22NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-17,19-21H,3H2,1H3/q-1/p+1/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.3238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.326 g/mol | logS: 0.8495 | SlogP: -4.8009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129835 | Sterimol/B1: 2.76319 | Sterimol/B2: 3.06667 | Sterimol/B3: 4.13705 | |||
| Sterimol/B4: 6.46831 | Sterimol/L: 13.0261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.075 | Positive charged surface: 360.499 | Negative charged surface: 138.576 | Volume: 278.75 | |||
| Hydrophobic surface: 197.887 | Hydrophilic surface: 301.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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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