 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C1CCCCC1C(=O)NC(CCC)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C22H35NO3/c1-2-5-19(22-11-14-8-15(12-22)10-16(9-14)13-22)23-20(24)17-6-3-4-7-18(17)21(25)26/h14-19H,2-13H2,1H3,(H,23,24)(H,25,26)/t14-,15+,16-,17-,18+,19+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=67.2182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.526 g/mol | logS: -5.61665 | SlogP: 4.3787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12392 | Sterimol/B1: 1.97399 | Sterimol/B2: 3.88048 | Sterimol/B3: 3.90441 | |||
| Sterimol/B4: 9.65541 | Sterimol/L: 14.6788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.591 | Positive charged surface: 464.9 | Negative charged surface: 121.691 | Volume: 361.75 | |||
| Hydrophobic surface: 487.969 | Hydrophilic surface: 98.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
