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


NCID-ZINC01622631

 MMsINC code: MMs02270288
Type: Neutral
Formula: C15H13NO2
SMILES:   o1nc(c2c1cccc2OCc1ccccc1)C
InChI:   InChI=1/C15H13NO2/c1-11-15-13(8-5-9-14(15)18-16-11)17-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3

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)=60.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -4.00958  SlogP: 3.98162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894113  Sterimol/B1: 2.42837  Sterimol/B2: 3.61421  Sterimol/B3: 3.6215
  Sterimol/B4: 7.47018  Sterimol/L: 13.9797 
 
 Surface and Volume Properties
  Accessible surface: 470.316  Positive charged surface: 257.996  Negative charged surface: 206.919  Volume: 237.375
  Hydrophobic surface: 438.376  Hydrophilic surface: 31.94
 
 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.