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


ASINEX-ZINC00264592

 MMsINC code: MMs00102673
Type: Neutral
Formula: C9H7NO3
SMILES:   OC=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C9H7NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h1-4,12H,(H2,10,11,13)

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)=35.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.56335  SlogP: 1.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71022e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0983  Sterimol/B3: 3.16897
  Sterimol/B4: 4.94177  Sterimol/L: 10.7401 
 
 Surface and Volume Properties
  Accessible surface: 335.803  Positive charged surface: 196.033  Negative charged surface: 139.77  Volume: 154.75
  Hydrophobic surface: 187.961  Hydrophilic surface: 147.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.