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


PUBCHEM-ZINC03593479

 MMsINC code: MMs03018194
Type: Neutral
Formula: C4H8O4
SMILES:   OC(CC(O)=O)CO
InChI:   InChI=1/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/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)=12.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.93678  SlogP: -1.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120594  Sterimol/B1: 2.5028  Sterimol/B2: 2.57391  Sterimol/B3: 3.11053
  Sterimol/B4: 3.91726  Sterimol/L: 10.3285 
 
 Surface and Volume Properties
  Accessible surface: 284.397  Positive charged surface: 195.549  Negative charged surface: 88.8483  Volume: 105.125
  Hydrophobic surface: 96.5621  Hydrophilic surface: 187.8349
 
 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


MMs03018195
PUBCHEM-ZINC03593479