 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C([NH2+]CC2CC2)C1 |
| InChI: | InChI=1/C19H24N2O5/c1-11(22)13-4-6-14(7-5-13)21-19(23)26-16-10-25-17-15(9-24-18(16)17)20-8-12-2-3-12/h4-7,12,15-18,20H,2-3,8-10H2,1H3,(H,21,23)/p+1/t15-,16+,17+,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.0801 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -2.93028 | SlogP: 0.9459 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284843 | Sterimol/B1: 2.64442 | Sterimol/B2: 2.93022 | Sterimol/B3: 4.26105 | |||
| Sterimol/B4: 5.50873 | Sterimol/L: 22.2159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.722 | Positive charged surface: 460.43 | Negative charged surface: 198.292 | Volume: 346.375 | |||
| Hydrophobic surface: 476.377 | Hydrophilic surface: 182.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
