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


ACROSORGANICS-ZINC00039905

 MMsINC code: MMs00002983
Type: Neutral
Formula: C6H5NO2
SMILES:   OC(=O)c1ncccc1
InChI:   InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

Download   format file 
Drug Similarity  |  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)=34.5906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: -0.24906  SlogP: 0.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44818e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.62282
  Sterimol/B4: 4.85543  Sterimol/L: 9.78325 
 
 Surface and Volume Properties
  Accessible surface: 283.684  Positive charged surface: 168.512  Negative charged surface: 115.172  Volume: 113.875
  Hydrophobic surface: 165.521  Hydrophilic surface: 118.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00002984
ACROSORGANICS-ZINC00039905