 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C\C(=N\OCC(=O)[O-])\c4cc(O)ccc4C3CCC12C |
| InChI: | InChI=1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/p-1/b21-17+/t13-,14-,16+,18+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.1083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.414 g/mol | logS: -3.71191 | SlogP: 1.5373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834278 | Sterimol/B1: 2.1324 | Sterimol/B2: 4.8975 | Sterimol/B3: 6.21758 | |||
| Sterimol/B4: 7.24109 | Sterimol/L: 13.6914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.853 | Positive charged surface: 382.718 | Negative charged surface: 207.134 | Volume: 337.75 | |||
| Hydrophobic surface: 377.36 | Hydrophilic surface: 212.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
