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


PUBCHEM-ZINC05758275

 MMsINC code: MMs03372882
Type: Neutral
Formula: C11H22O2
SMILES:   O(CCCCCCCC(C)C)C=O
InChI:   InChI=1/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3

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)=12.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -4.03051  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330419  Sterimol/B1: 2.13261  Sterimol/B2: 2.54763  Sterimol/B3: 3.35484
  Sterimol/B4: 4.607  Sterimol/L: 17.4693 
 
 Surface and Volume Properties
  Accessible surface: 471.577  Positive charged surface: 365.514  Negative charged surface: 106.063  Volume: 217.375
  Hydrophobic surface: 344.98  Hydrophilic surface: 126.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.