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


PUBCHEM-ZINC05157728

 MMsINC code: MMs03214114
Type: Neutral
Formula: C8H14O3
SMILES:   OC(CCCC=C)CC(O)=O
InChI:   InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2,7,9H,1,3-6H2,(H,10,11)/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)=7.86548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.9878  SlogP: 1.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695888  Sterimol/B1: 2.77862  Sterimol/B2: 2.96007  Sterimol/B3: 3.12178
  Sterimol/B4: 3.25149  Sterimol/L: 14.072 
 
 Surface and Volume Properties
  Accessible surface: 384.036  Positive charged surface: 253.62  Negative charged surface: 130.417  Volume: 164
  Hydrophobic surface: 199.529  Hydrophilic surface: 184.507
 
 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


MMs03214115
PUBCHEM-ZINC05157728