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


PUBCHEM-ZINC05158379

 MMsINC code: MMs03214635
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(C)=C)CO
InChI:   InChI=1/C5H10O2/c1-4(2)5(7)3-6/h5-7H,1,3H2,2H3/t5-/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)=24.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.30136  SlogP: -0.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235524  Sterimol/B1: 2.23408  Sterimol/B2: 2.56862  Sterimol/B3: 3.81401
  Sterimol/B4: 4.88174  Sterimol/L: 8.99852 
 
 Surface and Volume Properties
  Accessible surface: 283.999  Positive charged surface: 183.356  Negative charged surface: 100.643  Volume: 110.875
  Hydrophobic surface: 152.072  Hydrophilic surface: 131.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.