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| SMILES: | O1C(CO)C(O)C(OC(C(=O)[O-])C)C(N)C1O |
| InChI: | InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/p-1/t3-,4-,5-,6-,7-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.0325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 250.227 g/mol | logS: 0.42737 | SlogP: -4.0923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105959 | Sterimol/B1: 2.55608 | Sterimol/B2: 2.80893 | Sterimol/B3: 3.54675 | |||
| Sterimol/B4: 6.17593 | Sterimol/L: 12.8424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 422.189 | Positive charged surface: 279.336 | Negative charged surface: 142.853 | Volume: 210.625 | |||
| Hydrophobic surface: 174.084 | Hydrophilic surface: 248.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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