 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)OC(=O)C(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C)CC(=O) [O-] |
| InChI: | InChI=1/C21H27F2N3O8/c1-11(2)16(26-21(32)33-10-13-7-5-4-6-8-13)18(30)24-12(3)17(29)25-14(9-15(27)28)19(31)34-20(22)23/h4-8,11-12,14,16,20H,9-10H2,1-3H3,(H,24,30)(H,25,29)(H,26,32)(H,27,28)/p-1/t12-,14+,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.1057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.448 g/mol | logS: -3.64118 | SlogP: 0.519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0423085 | Sterimol/B1: 2.5271 | Sterimol/B2: 3.45429 | Sterimol/B3: 5.28985 | |||
| Sterimol/B4: 7.70089 | Sterimol/L: 20.9362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.071 | Positive charged surface: 434.761 | Negative charged surface: 356.31 | Volume: 423.5 | |||
| Hydrophobic surface: 446.739 | Hydrophilic surface: 344.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
