 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1c2c(CCCC1CC(O)=O)cccc2 |
| InChI: | InChI=1/C13H16O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10,13,16H,3,5-6,8H2,(H,14,15)/t10-,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.2664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 220.268 g/mol | logS: -2.3243 | SlogP: 2.24267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173127 | Sterimol/B1: 2.63018 | Sterimol/B2: 3.72202 | Sterimol/B3: 4.95972 | |||
| Sterimol/B4: 5.11191 | Sterimol/L: 12.8798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 419.936 | Positive charged surface: 270.443 | Negative charged surface: 149.493 | Volume: 214.375 | |||
| Hydrophobic surface: 296.315 | Hydrophilic surface: 123.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
