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


PUBCHEM-ZINC06417794

 MMsINC code: MMs03718933
Type: Neutral
Formula: C19H15ClN2O4
SMILES:   Clc1ccccc1COc1ccc(cc1)\C=C\c1onc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C19H15ClN2O4/c1-13-19(22(23)24)18(26-21-13)11-8-14-6-9-16(10-7-14)25-12-15-4-2-3-5-17(15)20/h2-11H,12H2,1H3/b11-8+

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)=96.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.792 g/mol  logS: -6.08762  SlogP: 5.56042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00467339  Sterimol/B1: 2.86268  Sterimol/B2: 2.8666  Sterimol/B3: 4.69772
  Sterimol/B4: 5.35381  Sterimol/L: 20.8984 
 
 Surface and Volume Properties
  Accessible surface: 637.053  Positive charged surface: 265.596  Negative charged surface: 371.457  Volume: 329.125
  Hydrophobic surface: 527.947  Hydrophilic surface: 109.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.