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


PUBCHEM-ZINC02389912

 MMsINC code: MMs02886955
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(CCCC(O)=O)CC
InChI:   InChI=1/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/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)=2.36718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.46659  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805009  Sterimol/B1: 2.0615  Sterimol/B2: 2.56789  Sterimol/B3: 3.24765
  Sterimol/B4: 6.60387  Sterimol/L: 12.0305 
 
 Surface and Volume Properties
  Accessible surface: 382.126  Positive charged surface: 258.048  Negative charged surface: 124.078  Volume: 168.125
  Hydrophobic surface: 178.485  Hydrophilic surface: 203.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02886956
PUBCHEM-ZINC02389912