 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(NC(=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3)C(C)C |
| InChI: | InChI=1/C22H29NO3/c1-13(2)19(21(25)26)23-20(24)17-3-5-18(6-4-17)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,19H,7-12H2,1-2H3,(H,23,24)(H,25,26)/t14-,15+,16-,19-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.8548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.478 g/mol | logS: -7.06238 | SlogP: 3.9934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555903 | Sterimol/B1: 2.9289 | Sterimol/B2: 3.79517 | Sterimol/B3: 4.6272 | |||
| Sterimol/B4: 4.91936 | Sterimol/L: 17.5719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.555 | Positive charged surface: 418.246 | Negative charged surface: 188.309 | Volume: 352.25 | |||
| Hydrophobic surface: 463.502 | Hydrophilic surface: 143.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
