 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC1CCC(CC1)C |
| InChI: | InChI=1/C19H27FN2O2/c1-12(2)17(19(24)21-16-10-4-13(3)5-11-16)22-18(23)14-6-8-15(20)9-7-14/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,23)/t13-,16-,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.0161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.435 g/mol | logS: -4.71567 | SlogP: 3.275 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621514 | Sterimol/B1: 3.33765 | Sterimol/B2: 3.46445 | Sterimol/B3: 4.06392 | |||
| Sterimol/B4: 6.70455 | Sterimol/L: 18.1243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.472 | Positive charged surface: 390.832 | Negative charged surface: 215.64 | Volume: 337.125 | |||
| Hydrophobic surface: 496.643 | Hydrophilic surface: 109.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.