 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)C)C(O)CC(=O)[O-] |
| InChI: | InChI=1/C22H25NO5/c1-13(2)21(19(24)11-20(25)26)23-22(27)28-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,21,24H,11-12H2,1-2H3,(H,23,27)(H,25,26)/p-1/t19-,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=41.3117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.436 g/mol | logS: -4.75906 | SlogP: 2.0506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0509923 | Sterimol/B1: 2.00714 | Sterimol/B2: 3.7049 | Sterimol/B3: 5.19744 | |||
| Sterimol/B4: 7.84806 | Sterimol/L: 16.4179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.207 | Positive charged surface: 369.35 | Negative charged surface: 281.866 | Volume: 372.125 | |||
| Hydrophobic surface: 476.141 | Hydrophilic surface: 185.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
