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| SMILES: | FC1=CN(C2OC(CO)C(O)C(O)C2[NH3+])C(=O)NC1=O |
| InChI: | InChI=1/C10H14FN3O6/c11-3-1-14(10(19)13-8(3)18)9-5(12)7(17)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2,12H2,(H,13,18,19)/p+1/t4-,5+,6+,7-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.8413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.243 g/mol | logS: 0.07214 | SlogP: -3.4925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245392 | Sterimol/B1: 2.84334 | Sterimol/B2: 2.96979 | Sterimol/B3: 4.43124 | |||
| Sterimol/B4: 6.4331 | Sterimol/L: 12.0557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 444.499 | Positive charged surface: 288.398 | Negative charged surface: 156.101 | Volume: 231 | |||
| Hydrophobic surface: 161.587 | Hydrophilic surface: 282.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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