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


NCID-ZINC01689103

 MMsINC code: MMs02321670
Type: Neutral
Formula: C6H13NO2
SMILES:   OCCC(=O)NC(C)C
InChI:   InChI=1/C6H13NO2/c1-5(2)7-6(9)3-4-8/h5,8H,3-4H2,1-2H3,(H,7,9)

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)=1.63744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.09691  SlogP: -0.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810065  Sterimol/B1: 2.23679  Sterimol/B2: 2.56853  Sterimol/B3: 3.28802
  Sterimol/B4: 4.70497  Sterimol/L: 11.7331 
 
 Surface and Volume Properties
  Accessible surface: 342.035  Positive charged surface: 256.572  Negative charged surface: 85.463  Volume: 138.25
  Hydrophobic surface: 205.518  Hydrophilic surface: 136.517
 
 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.