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


NCID-ZINC01596396

 MMsINC code: MMs02250428
Type: Neutral
Formula: C5H6O2
SMILES:   O1C(C=CC1=O)C
InChI:   InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/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)=1.79474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.98058  SlogP: 0.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166396  Sterimol/B1: 2.51381  Sterimol/B2: 3.17744  Sterimol/B3: 3.4473
  Sterimol/B4: 3.78697  Sterimol/L: 8.03889 
 
 Surface and Volume Properties
  Accessible surface: 259.123  Positive charged surface: 145.648  Negative charged surface: 113.474  Volume: 96
  Hydrophobic surface: 143.973  Hydrophilic surface: 115.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.