 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C(NC(=O)NC(CCCCC)C)Cc1ccccc1 |
| InChI: | InChI=1/C17H26N2O3/c1-3-4-6-9-13(2)18-17(22)19-15(16(20)21)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3-4,6,9,12H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t13-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=12.5088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.398 g/mol | logS: -4.09184 | SlogP: 1.61557 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0615172 | Sterimol/B1: 3.61762 | Sterimol/B2: 3.66039 | Sterimol/B3: 5.63872 | |||
| Sterimol/B4: 5.77293 | Sterimol/L: 16.4247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.84 | Positive charged surface: 387.46 | Negative charged surface: 205.379 | Volume: 317.375 | |||
| Hydrophobic surface: 431.47 | Hydrophilic surface: 161.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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 | ||||
|
