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| SMILES: | FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)C(O)C1[O-])CO |
| InChI: | InChI=1/C11H12F3N2O6/c1-4-2-16(9(21)15-7(4)20)8-5(18)6(19)10(3-17,22-8)11(12,13)14/h2,5-6,8,17-18H,3H2,1H3,(H,15,20,21)/q-1/t5-,6+,8+,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.219 g/mol | logS: -1.04311 | SlogP: -0.3284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159751 | Sterimol/B1: 2.21401 | Sterimol/B2: 3.71939 | Sterimol/B3: 3.94879 | |||
| Sterimol/B4: 6.83206 | Sterimol/L: 12.863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.119 | Positive charged surface: 215.011 | Negative charged surface: 237.108 | Volume: 239.5 | |||
| Hydrophobic surface: 164.306 | Hydrophilic surface: 287.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| 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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