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


PUBCHEM-ZINC06020467

 MMsINC code: MMs03495549
Type: Neutral
Formula: C5H10O3
SMILES:   OC(CCC(O)=O)C
InChI:   InChI=1/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/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)=-0.934246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.20526  SlogP: 0.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847045  Sterimol/B1: 2.49822  Sterimol/B2: 2.65551  Sterimol/B3: 2.68747
  Sterimol/B4: 3.86986  Sterimol/L: 10.6566 
 
 Surface and Volume Properties
  Accessible surface: 299.127  Positive charged surface: 207.872  Negative charged surface: 91.2546  Volume: 116.625
  Hydrophobic surface: 135.471  Hydrophilic surface: 163.656
 
 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


MMs03495550
PUBCHEM-ZINC06020467