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


ACROSORGANICS-ZINC00389686

 MMsINC code: MMs00007195
Type: Neutral
Formula: C6H7NO2
SMILES:   O(C)c1cc[n+]([O-])cc1
InChI:   InChI=1/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3

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)=34.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.51041  SlogP: 0.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022177  Sterimol/B1: 2.37399  Sterimol/B2: 2.3764  Sterimol/B3: 3.88704
  Sterimol/B4: 3.89953  Sterimol/L: 10.4638 
 
 Surface and Volume Properties
  Accessible surface: 295.165  Positive charged surface: 167.765  Negative charged surface: 127.4  Volume: 119.875
  Hydrophobic surface: 241.136  Hydrophilic surface: 54.029
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.