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


PUBCHEM-ZINC02529982

 MMsINC code: MMs02894273
Type: Neutral
Formula: C9H11NO
SMILES:   O\N=C\c1ccc(cc1C)C
InChI:   InChI=1/C9H11NO/c1-7-3-4-9(6-10-11)8(2)5-7/h3-6,11H,1-2H3/b10-6+

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)=57.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -2.15405  SlogP: 2.11154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221081  Sterimol/B1: 2.44447  Sterimol/B2: 2.50858  Sterimol/B3: 3.75614
  Sterimol/B4: 4.59079  Sterimol/L: 11.8092 
 
 Surface and Volume Properties
  Accessible surface: 353.003  Positive charged surface: 226.336  Negative charged surface: 126.668  Volume: 158.875
  Hydrophobic surface: 268.78  Hydrophilic surface: 84.223
 
 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.