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


PUBCHEM-ZINC02384038

 MMsINC code: MMs02886336
Type: Neutral
Formula: C8H7NO2
SMILES:   Oc1c2CC(=O)Nc2ccc1
InChI:   InChI=1/C8H7NO2/c10-7-3-1-2-6-5(7)4-8(11)9-6/h1-3,10H,4H2,(H,9,11)

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)=25.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -1.40889  SlogP: 0.88677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317217  Sterimol/B1: 2.28129  Sterimol/B2: 2.47748  Sterimol/B3: 3.15333
  Sterimol/B4: 5.29465  Sterimol/L: 10.0965 
 
 Surface and Volume Properties
  Accessible surface: 320.176  Positive charged surface: 196.454  Negative charged surface: 123.723  Volume: 135.375
  Hydrophobic surface: 187.499  Hydrophilic surface: 132.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.