 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C20H24N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/p-1/t15-,16+,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.8507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.413 g/mol | logS: -2.61587 | SlogP: 0.8662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0181675 | Sterimol/B1: 2.47938 | Sterimol/B2: 2.97041 | Sterimol/B3: 3.34178 | |||
| Sterimol/B4: 6.90856 | Sterimol/L: 20.9323 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.28 | Positive charged surface: 414.186 | Negative charged surface: 220.094 | Volume: 350.875 | |||
| Hydrophobic surface: 458.225 | Hydrophilic surface: 176.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
