 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N1CCCc2c1cccc2)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C24H26N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1,4,6,10-14,19-20H,2-3,5,7-9,15H2,(H,25,27)(H,29,30)/p-1/t19-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.9093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.474 g/mol | logS: -5.18868 | SlogP: 2.77437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0394219 | Sterimol/B1: 3.50316 | Sterimol/B2: 3.78996 | Sterimol/B3: 3.88053 | |||
| Sterimol/B4: 6.17088 | Sterimol/L: 20.0225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.915 | Positive charged surface: 424.701 | Negative charged surface: 252.214 | Volume: 393.125 | |||
| Hydrophobic surface: 551.844 | Hydrophilic surface: 125.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
