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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C[NH3+])C1O |
| InChI: | InChI=1/C8H16N2O6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/p+1/t3-,5+,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.7417 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 237.232 g/mol | logS: 1.20787 | SlogP: -4.8556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175776 | Sterimol/B1: 2.39907 | Sterimol/B2: 4.27227 | Sterimol/B3: 4.76393 | |||
| Sterimol/B4: 4.97695 | Sterimol/L: 12.8047 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 426.493 | Positive charged surface: 331.5 | Negative charged surface: 94.993 | Volume: 201.25 | |||
| Hydrophobic surface: 154.827 | Hydrophilic surface: 271.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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