 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC)c1ccccc1)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.9167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.378 g/mol | logS: -3.82524 | SlogP: 1.7616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178833 | Sterimol/B1: 2.25163 | Sterimol/B2: 4.09619 | Sterimol/B3: 4.59973 | |||
| Sterimol/B4: 8.63292 | Sterimol/L: 13.0028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.762 | Positive charged surface: 335.756 | Negative charged surface: 194.006 | Volume: 299.875 | |||
| Hydrophobic surface: 429.428 | Hydrophilic surface: 100.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
