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


ALFAAESAR-ZINC04284649

 MMsINC code: MMs00024684
Type: Neutral
Formula: C4H4O4
SMILES:   O1CC(OCC1=O)=O
InChI:   InChI=1/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2

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)=41.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.072 g/mol  logS: -0.55572  SlogP: -0.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135946  Sterimol/B1: 2.47425  Sterimol/B2: 2.5294  Sterimol/B3: 2.93282
  Sterimol/B4: 4.06886  Sterimol/L: 7.45435 
 
 Surface and Volume Properties
  Accessible surface: 249.491  Positive charged surface: 148.842  Negative charged surface: 100.649  Volume: 90.625
  Hydrophobic surface: 113.966  Hydrophilic surface: 135.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.