 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC([NH3+])C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C19H29N3O6/c1-13(23)16(18(25)27-2)22-17(24)15(20)10-6-7-11-21-19(26)28-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,23H,6-7,10-12,20H2,1-2H3,(H,21,26)(H,22,24)/p+1/t13-,15+,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.7378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.464 g/mol | logS: -2.58552 | SlogP: -0.0014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0269941 | Sterimol/B1: 3.38825 | Sterimol/B2: 3.49527 | Sterimol/B3: 5.18902 | |||
| Sterimol/B4: 7.23031 | Sterimol/L: 21.5102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.829 | Positive charged surface: 538.149 | Negative charged surface: 206.68 | Volume: 386.25 | |||
| Hydrophobic surface: 512.74 | Hydrophilic surface: 232.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
