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


NCID-ZINC05328700

 MMsINC code: MMs02451667
Type: Neutral
Formula: C8H9NO
SMILES:   O\N=C/Cc1ccccc1
InChI:   InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-

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)=40.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.26768  SlogP: 1.68907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699451  Sterimol/B1: 2.71602  Sterimol/B2: 2.87512  Sterimol/B3: 3.51141
  Sterimol/B4: 4.19655  Sterimol/L: 10.9939 
 
 Surface and Volume Properties
  Accessible surface: 331.801  Positive charged surface: 202.65  Negative charged surface: 129.151  Volume: 140.5
  Hydrophobic surface: 237.497  Hydrophilic surface: 94.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.