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


KEYORGANICS-ZINC01393805

 MMsINC code: MMs02101674
Type: Neutral
Formula: C16H13NO2
SMILES:   o1nc(cc1COc1ccccc1)-c1ccccc1
InChI:   InChI=1/C16H13NO2/c1-3-7-13(8-4-1)16-11-15(19-17-16)12-18-14-9-5-2-6-10-14/h1-11H,12H2

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)=72.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -4.39761  SlogP: 4.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493724  Sterimol/B1: 3.20798  Sterimol/B2: 3.40279  Sterimol/B3: 3.73901
  Sterimol/B4: 4.6179  Sterimol/L: 17.3421 
 
 Surface and Volume Properties
  Accessible surface: 507.802  Positive charged surface: 258.021  Negative charged surface: 249.781  Volume: 247.75
  Hydrophobic surface: 466.874  Hydrophilic surface: 40.928
 
 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.