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


PUBCHEM-ZINC02379181

 MMsINC code: MMs02885816
Type: Neutral
Formula: C4H5NO2
SMILES:   O1C=CC(N)C1=O
InChI:   InChI=1/C4H5NO2/c5-3-1-2-7-4(3)6/h1-3H,5H2/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)=28.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.089 g/mol  logS: -0.43169  SlogP: -0.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208282  Sterimol/B1: 2.50728  Sterimol/B2: 2.78404  Sterimol/B3: 2.89298
  Sterimol/B4: 4.63501  Sterimol/L: 7.86932 
 
 Surface and Volume Properties
  Accessible surface: 248.165  Positive charged surface: 132.838  Negative charged surface: 115.327  Volume: 89.375
  Hydrophobic surface: 96.9989  Hydrophilic surface: 151.1661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.