 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)C1(O)NC(=O)NC(C1C(=O)C)c1ccc(cc1)C(O)=O |
| InChI: | InChI=1/C14H13F3N2O5/c1-6(20)9-10(7-2-4-8(5-3-7)11(21)22)18-12(23)19-13(9,24)14(15,16)17/h2-5,9-10,24H,1H3,(H,21,22)(H2,18,19,23)/t9-,10+,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.3252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.261 g/mol | logS: -2.52207 | SlogP: 1.7102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.191037 | Sterimol/B1: 2.39591 | Sterimol/B2: 2.98342 | Sterimol/B3: 5.78342 | |||
| Sterimol/B4: 6.63079 | Sterimol/L: 14.1694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.892 | Positive charged surface: 238.355 | Negative charged surface: 253.537 | Volume: 267.375 | |||
| Hydrophobic surface: 187.205 | Hydrophilic surface: 304.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
