 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)CC(NC(=O)C([NH3+])C)C(=O)NC(C(OCC)=O)C |
| InChI: | InChI=1/C19H27N3O6/c1-4-27-19(26)13(3)21-18(25)15(22-17(24)12(2)20)10-16(23)28-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/p+1/t12-,13-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.3456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.448 g/mol | logS: -3.05044 | SlogP: -0.4307 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0674358 | Sterimol/B1: 3.99989 | Sterimol/B2: 4.25117 | Sterimol/B3: 4.68082 | |||
| Sterimol/B4: 9.07112 | Sterimol/L: 19.9304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.575 | Positive charged surface: 506.712 | Negative charged surface: 234.862 | Volume: 385.125 | |||
| Hydrophobic surface: 492.889 | Hydrophilic surface: 248.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
|
