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


PUBCHEM-ZINC02010793

 MMsINC code: MMs02848942
Type: Neutral
Formula: C4H5NO2
SMILES:   OC(=O)C1N=C1C
InChI:   InChI=1/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/t3-/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)=39.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.089 g/mol  logS: -0.1687  SlogP: -0.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123309  Sterimol/B1: 2.49162  Sterimol/B2: 2.7525  Sterimol/B3: 2.85363
  Sterimol/B4: 3.88364  Sterimol/L: 8.41447 
 
 Surface and Volume Properties
  Accessible surface: 262.667  Positive charged surface: 152.248  Negative charged surface: 110.418  Volume: 92.125
  Hydrophobic surface: 121.98  Hydrophilic surface: 140.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02848943
PUBCHEM-ZINC02010793