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| SMILES: | FC(F)(F)c1cc(ccc1)C1NC(C2C1C(=O)N(CCOCCC)C2=O)C(=O)[O-] |
| InChI: | InChI=1/C19H21F3N2O5/c1-2-7-29-8-6-24-16(25)12-13(17(24)26)15(18(27)28)23-14(12)10-4-3-5-11(9-10)19(20,21)22/h3-5,9,12-15,23H,2,6-8H2,1H3,(H,27,28)/p-1/t12-,13+,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.372 g/mol | logS: -3.37437 | SlogP: 0.903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15264 | Sterimol/B1: 2.53807 | Sterimol/B2: 3.44986 | Sterimol/B3: 5.09528 | |||
| Sterimol/B4: 10.0754 | Sterimol/L: 15.0109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.443 | Positive charged surface: 340.382 | Negative charged surface: 298.061 | Volume: 347.125 | |||
| Hydrophobic surface: 371.247 | Hydrophilic surface: 267.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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