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


PUBCHEM-ZINC02506597

 MMsINC code: MMs02890535
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C(N)C(C)=C
InChI:   InChI=1/C5H9NO2/c1-3(2)4(6)5(7)8/h4H,1,6H2,2H3,(H,7,8)/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)=29.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.20908  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443402  Sterimol/B1: 2.47542  Sterimol/B2: 2.54803  Sterimol/B3: 4.10166
  Sterimol/B4: 4.14755  Sterimol/L: 7.94105 
 
 Surface and Volume Properties
  Accessible surface: 292.605  Positive charged surface: 175.066  Negative charged surface: 117.539  Volume: 114.875
  Hydrophobic surface: 114.427  Hydrophilic surface: 178.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.