 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NCC(CCCC)CC |
| InChI: | InChI=1/C17H27NO3/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,18,19)(H,20,21)/t11-,12-,13+,14+,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.9688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.407 g/mol | logS: -2.89522 | SlogP: 2.8419 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614813 | Sterimol/B1: 2.94747 | Sterimol/B2: 3.65842 | Sterimol/B3: 3.85344 | |||
| Sterimol/B4: 5.63683 | Sterimol/L: 17.2548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.025 | Positive charged surface: 395.408 | Negative charged surface: 154.617 | Volume: 304.75 | |||
| Hydrophobic surface: 387.103 | Hydrophilic surface: 162.922 | |||||
| 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
