 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1C(=O)Nc1cc(NC(=O)c2cc(ccc2)C(O)=O)ccc1 |
| InChI: | InChI=1/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.92 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.362 g/mol | logS: -4.22138 | SlogP: 2.7546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197452 | Sterimol/B1: 2.64942 | Sterimol/B2: 3.50215 | Sterimol/B3: 5.35273 | |||
| Sterimol/B4: 6.25884 | Sterimol/L: 18.0328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.265 | Positive charged surface: 385.165 | Negative charged surface: 235.099 | Volume: 322 | |||
| Hydrophobic surface: 429.59 | Hydrophilic surface: 190.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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
