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


ALFAAESAR-ZINC00055261

 MMsINC code: MMs00019313
Type: Neutral
Formula: C6H5NO3
SMILES:   o1cccc1\C=C\[N+](=O)[O-]
InChI:   InChI=1/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+

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)=16.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.11 g/mol  logS: -2.14329  SlogP: 1.527  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.24455e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09839  Sterimol/B3: 3.33106
  Sterimol/B4: 3.62774  Sterimol/L: 11.157 
 
 Surface and Volume Properties
  Accessible surface: 309.277  Positive charged surface: 126.748  Negative charged surface: 182.529  Volume: 122.625
  Hydrophobic surface: 214.69  Hydrophilic surface: 94.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.