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


NCID-ZINC01856592

 MMsINC code: MMs02372199
Type: Neutral
Formula: C8H9NO
SMILES:   O=Cc1ccc(N)cc1C
InChI:   InChI=1/C8H9NO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,9H2,1H3

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)=39.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.58579  SlogP: 1.38972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189439  Sterimol/B1: 2.10134  Sterimol/B2: 2.38817  Sterimol/B3: 2.51217
  Sterimol/B4: 5.85696  Sterimol/L: 9.65962 
 
 Surface and Volume Properties
  Accessible surface: 317.864  Positive charged surface: 198.5  Negative charged surface: 119.365  Volume: 138.375
  Hydrophobic surface: 197.433  Hydrophilic surface: 120.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.