 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/p-2/b13-8+/t12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.5708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.302 g/mol | logS: -3.17356 | SlogP: -1.9325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0941072 | Sterimol/B1: 3.16417 | Sterimol/B2: 3.66211 | Sterimol/B3: 4.30336 | |||
| Sterimol/B4: 7.54696 | Sterimol/L: 13.8836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.257 | Positive charged surface: 254.535 | Negative charged surface: 286.722 | Volume: 304.75 | |||
| Hydrophobic surface: 316.989 | Hydrophilic surface: 224.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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 | ||||
|
