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


PUBCHEM-ZINC04099604

 MMsINC code: MMs03091483
Type: Neutral
Formula: C6H7NO2
SMILES:   o1cccc1C(=O)NC
InChI:   InChI=1/C6H7NO2/c1-7-6(8)5-3-2-4-9-5/h2-4H,1H3,(H,7,8)

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)=7.46095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -1.28258  SlogP: 0.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158666  Sterimol/B1: 2.3748  Sterimol/B2: 2.37531  Sterimol/B3: 3.27651
  Sterimol/B4: 3.69149  Sterimol/L: 10.5879 
 
 Surface and Volume Properties
  Accessible surface: 303.095  Positive charged surface: 191.055  Negative charged surface: 112.04  Volume: 120.125
  Hydrophobic surface: 236.829  Hydrophilic surface: 66.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.