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


NCID-ZINC05699939

 MMsINC code: MMs02486450
Type: Neutral
Formula: C15H13NO2
SMILES:   O1N=C(C(O)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13NO2/c17-14-13(11-7-3-1-4-8-11)16-18-15(14)12-9-5-2-6-10-12/h1-10,14-15,17H/t14-,15+/m0/s1

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)=81.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.63154  SlogP: 2.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141838  Sterimol/B1: 2.97724  Sterimol/B2: 3.12644  Sterimol/B3: 4.90081
  Sterimol/B4: 6.17815  Sterimol/L: 13.4654 
 
 Surface and Volume Properties
  Accessible surface: 454.078  Positive charged surface: 236.381  Negative charged surface: 217.697  Volume: 236.875
  Hydrophobic surface: 372.634  Hydrophilic surface: 81.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.