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


PUBCHEM-ZINC02015639

 MMsINC code: MMs02851902
Type: Neutral
Formula: C4H8ClNO2
SMILES:   ClC([N+](=O)[O-])(CC)C
InChI:   InChI=1/C4H8ClNO2/c1-3-4(2,5)6(7)8/h3H2,1-2H3/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)=28.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.566 g/mol  logS: -2.02868  SlogP: 2.048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300235  Sterimol/B1: 3.12004  Sterimol/B2: 3.2585  Sterimol/B3: 4.12464
  Sterimol/B4: 4.33761  Sterimol/L: 8.38604 
 
 Surface and Volume Properties
  Accessible surface: 284.907  Positive charged surface: 123.638  Negative charged surface: 161.269  Volume: 115.875
  Hydrophobic surface: 127.642  Hydrophilic surface: 157.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.