 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NCCCCC |
| InChI: | InChI=1/C14H21NO3/c1-2-3-4-7-15-13(16)11-9-5-6-10(8-9)12(11)14(17)18/h5-6,9-12H,2-4,7-8H2,1H3,(H,15,16)(H,17,18)/t9-,10+,11+,12+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.8884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 251.326 g/mol | logS: -1.66301 | SlogP: 1.8157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555035 | Sterimol/B1: 3.32511 | Sterimol/B2: 3.58596 | Sterimol/B3: 3.97143 | |||
| Sterimol/B4: 5.1757 | Sterimol/L: 15.949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.213 | Positive charged surface: 370.898 | Negative charged surface: 134.315 | Volume: 256 | |||
| Hydrophobic surface: 343.446 | Hydrophilic surface: 161.767 | |||||
| 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
