logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ALFAAESAR-ZINC01849680

 MMsINC code: MMs00022248
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCCCCC)(C)C
InChI:   InChI=1/C10H20O2/c1-4-5-6-7-8-10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=14.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865527  Sterimol/B1: 2.7138  Sterimol/B2: 3.62378  Sterimol/B3: 3.6243
  Sterimol/B4: 4.18671  Sterimol/L: 14.3636 
 
 Surface and Volume Properties
  Accessible surface: 416.912  Positive charged surface: 302.921  Negative charged surface: 113.991  Volume: 193.875
  Hydrophobic surface: 277.352  Hydrophilic surface: 139.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00022249
ALFAAESAR-ZINC01849680