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| SMILES: | FC1=CN(C2OC(C(O)CO)C([NH3+])C2)C(=O)NC1=O |
| InChI: | InChI=1/C10H14FN3O5/c11-4-2-14(10(18)13-9(4)17)7-1-5(12)8(19-7)6(16)3-15/h2,5-8,15-16H,1,3,12H2,(H,13,17,18)/p+1/t5-,6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=9.11585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.244 g/mol | logS: -0.33217 | SlogP: -2.4633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134789 | Sterimol/B1: 2.7373 | Sterimol/B2: 2.96429 | Sterimol/B3: 4.50228 | |||
| Sterimol/B4: 5.41718 | Sterimol/L: 13.995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.233 | Positive charged surface: 308.335 | Negative charged surface: 145.898 | Volume: 225.25 | |||
| Hydrophobic surface: 192.707 | Hydrophilic surface: 261.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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