 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NCCCCCC |
| InChI: | InChI=1/C15H23NO3/c1-2-3-4-5-8-16-14(17)12-10-6-7-11(9-10)13(12)15(18)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.9423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.353 g/mol | logS: -2.17823 | SlogP: 2.2058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447456 | Sterimol/B1: 3.43487 | Sterimol/B2: 3.45814 | Sterimol/B3: 4.60321 | |||
| Sterimol/B4: 4.65703 | Sterimol/L: 17.2096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.979 | Positive charged surface: 394.396 | Negative charged surface: 139.583 | Volume: 272.25 | |||
| Hydrophobic surface: 372.151 | Hydrophilic surface: 161.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
