 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCN(CC1)C(=O)c1c2NC(C3C(C=CC3)c2ccc1)C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O4/c21-17(20-7-9-24-10-8-20)14-6-2-4-12-11-3-1-5-13(11)16(18(22)23)19-15(12)14/h1-4,6,11,13,16,19H,5,7-10H2,(H,22,23)/p-1/t11-,13+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=114.357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.36 g/mol | logS: -2.44059 | SlogP: 0.3627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1044 | Sterimol/B1: 2.56636 | Sterimol/B2: 3.56124 | Sterimol/B3: 4.87665 | |||
| Sterimol/B4: 8.62291 | Sterimol/L: 14.9001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.992 | Positive charged surface: 356.264 | Negative charged surface: 182.728 | Volume: 304.125 | |||
| Hydrophobic surface: 382.314 | Hydrophilic surface: 156.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
