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| SMILES: | FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)c(OCC2OCCC2)cc1 |
| InChI: | InChI=1/C19H17F3N2O5/c20-19(21,22)13-6-7-17(29-11-15-5-2-8-28-15)16(10-13)23-18(25)12-3-1-4-14(9-12)24(26)27/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,23,25)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.348 g/mol | logS: -5.94705 | SlogP: 4.7352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426852 | Sterimol/B1: 2.097 | Sterimol/B2: 2.47257 | Sterimol/B3: 4.51523 | |||
| Sterimol/B4: 10.6431 | Sterimol/L: 17.1106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.672 | Positive charged surface: 318.386 | Negative charged surface: 332.286 | Volume: 338 | |||
| Hydrophobic surface: 416.855 | Hydrophilic surface: 233.817 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.