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


PUBCHEM-ZINC06036348

 MMsINC code: MMs03506169
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCCCCC(O)=O)C
InChI:   InChI=1/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/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)=1.04979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.7135  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431615  Sterimol/B1: 2.38041  Sterimol/B2: 2.56176  Sterimol/B3: 2.75571
  Sterimol/B4: 3.79595  Sterimol/L: 14.383 
 
 Surface and Volume Properties
  Accessible surface: 395.733  Positive charged surface: 292.485  Negative charged surface: 103.248  Volume: 168.5
  Hydrophobic surface: 228.412  Hydrophilic surface: 167.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03506170
PUBCHEM-ZINC06036348