 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(CCCC(=O)NC(C(CC)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O5/c1-3-11(2)15(17(24)25)20-14(22)9-6-10-21-16(23)12-7-4-5-8-13(12)19-18(21)26/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,19,26)(H,20,22)(H,24,25)/p-1/t11-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=20.2326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.59043 | SlogP: 0.7353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513033 | Sterimol/B1: 2.3846 | Sterimol/B2: 2.58634 | Sterimol/B3: 4.62596 | |||
| Sterimol/B4: 7.52722 | Sterimol/L: 18.114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.79 | Positive charged surface: 376.464 | Negative charged surface: 250.327 | Volume: 338.625 | |||
| Hydrophobic surface: 384.038 | Hydrophilic surface: 242.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
