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


NCID-ZINC01602386

 MMsINC code: MMs02255281
Type: Neutral
Formula: C3H4O3
SMILES:   OCC(=O)C=O
InChI:   InChI=1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2

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)=25.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.062 g/mol  logS: 0.2481  SlogP: -1.2533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559671  Sterimol/B1: 2.3748  Sterimol/B2: 2.37531  Sterimol/B3: 2.43774
  Sterimol/B4: 3.76377  Sterimol/L: 8.64021 
 
 Surface and Volume Properties
  Accessible surface: 230.977  Positive charged surface: 143.665  Negative charged surface: 87.312  Volume: 75.5
  Hydrophobic surface: 68.6792  Hydrophilic surface: 162.2978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.