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


PUBCHEM-ZINC02526391

 MMsINC code: MMs02893715
Type: Neutral
Formula: C3H7NO2
SMILES:   OCCC(=O)N
InChI:   InChI=1/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)

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)=-2.66094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.45152  SlogP: -1.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675875  Sterimol/B1: 2.11331  Sterimol/B2: 2.37509  Sterimol/B3: 2.37535
  Sterimol/B4: 3.88505  Sterimol/L: 9.07908 
 
 Surface and Volume Properties
  Accessible surface: 252.554  Positive charged surface: 184.204  Negative charged surface: 68.3503  Volume: 83.875
  Hydrophobic surface: 87.4059  Hydrophilic surface: 165.1481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.