 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCN(CC1)C(=O)c1ccc(NC(=O)C2C(C=CCC2C(O)=O)CC)cc1 |
| InChI: | InChI=1/C21H26N2O5/c1-2-14-4-3-5-17(21(26)27)18(14)19(24)22-16-8-6-15(7-9-16)20(25)23-10-12-28-13-11-23/h3-4,6-9,14,17-18H,2,5,10-13H2,1H3,(H,22,24)(H,26,27)/t14-,17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=115.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -2.87633 | SlogP: 2.4006 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653086 | Sterimol/B1: 2.17661 | Sterimol/B2: 3.26374 | Sterimol/B3: 5.1771 | |||
| Sterimol/B4: 8.67739 | Sterimol/L: 18.6941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.349 | Positive charged surface: 452.624 | Negative charged surface: 189.725 | Volume: 363.875 | |||
| Hydrophobic surface: 453.566 | Hydrophilic surface: 188.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
