 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C19H23NO3/c21-18(16-12-8-9-13(10-12)17(16)19(22)23)20-15-7-3-5-11-4-1-2-6-14(11)15/h1-2,4,6,12-13,15-17H,3,5,7-10H2,(H,20,21)(H,22,23)/t12-,13+,15-,16+,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.3321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.397 g/mol | logS: -3.93667 | SlogP: 3.02257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104697 | Sterimol/B1: 2.67227 | Sterimol/B2: 3.38636 | Sterimol/B3: 4.62846 | |||
| Sterimol/B4: 7.10428 | Sterimol/L: 14.5043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.514 | Positive charged surface: 359.361 | Negative charged surface: 185.152 | Volume: 306 | |||
| Hydrophobic surface: 446.276 | Hydrophilic surface: 98.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
