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| SMILES: | O1C(CO)C(O)C(O)C(N)C1OC1C(O)C([NH3+])C(OC1CO)O |
| InChI: | InChI=1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+1/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.337 g/mol | logS: 1.77931 | SlogP: -6.1812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.342731 | Sterimol/B1: 2.6788 | Sterimol/B2: 3.25422 | Sterimol/B3: 5.2259 | |||
| Sterimol/B4: 6.77362 | Sterimol/L: 11.6966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.18 | Positive charged surface: 390.937 | Negative charged surface: 99.2431 | Volume: 289.25 | |||
| Hydrophobic surface: 207.697 | Hydrophilic surface: 282.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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