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


PUBCHEM-ZINC05820158

 MMsINC code: MMs03399176
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(=O)CCCCC)C
InChI:   InChI=1/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h7,9H,3-6H2,1-2H3/t7-/m0/s1

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)=11.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.80135  SlogP: 1.5166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060983  Sterimol/B1: 2.88757  Sterimol/B2: 2.95206  Sterimol/B3: 3.02163
  Sterimol/B4: 3.84518  Sterimol/L: 12.8337 
 
 Surface and Volume Properties
  Accessible surface: 374.413  Positive charged surface: 271.481  Negative charged surface: 102.932  Volume: 162.875
  Hydrophobic surface: 252.294  Hydrophilic surface: 122.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.