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


PUBCHEM-ZINC05922788

 MMsINC code: MMs03444725
Type: Neutral
Formula: C11H14ClNO2
SMILES:   ClCc1cc([N+](=O)[O-])ccc1C(CC)C
InChI:   InChI=1/C11H14ClNO2/c1-3-8(2)11-5-4-10(13(14)15)6-9(11)7-12/h4-6,8H,3,7H2,1-2H3/t8-/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)=59.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.691 g/mol  logS: -4.93353  SlogP: 4.1135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138975  Sterimol/B1: 2.47627  Sterimol/B2: 3.84497  Sterimol/B3: 4.75409
  Sterimol/B4: 5.16792  Sterimol/L: 12.4166 
 
 Surface and Volume Properties
  Accessible surface: 425.404  Positive charged surface: 199.012  Negative charged surface: 226.392  Volume: 212.875
  Hydrophobic surface: 232.293  Hydrophilic surface: 193.111
 
 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.