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


PUBCHEM-ZINC05161331

 MMsINC code: MMs03216778
Type: Neutral
Formula: C4H9NO2
SMILES:   O(C(=O)C)CCN
InChI:   InChI=1/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3

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)=7.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.30257  SlogP: -0.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798634  Sterimol/B1: 2.50383  Sterimol/B2: 2.73518  Sterimol/B3: 2.76152
  Sterimol/B4: 3.75792  Sterimol/L: 9.65112 
 
 Surface and Volume Properties
  Accessible surface: 288.204  Positive charged surface: 217.254  Negative charged surface: 70.9502  Volume: 105.875
  Hydrophobic surface: 182.885  Hydrophilic surface: 105.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03216779
PUBCHEM-ZINC05161331