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


ACROSORGANICS-ZINC00105122

 MMsINC code: MMs00003975
Type: Neutral
Formula: C10H9NO
SMILES:   Oc1ccccc1-n1cccc1
InChI:   InChI=1/C10H9NO/c12-10-6-2-1-5-9(10)11-7-3-4-8-11/h1-8,12H

Download   format file 
Drug Similarity  |  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)=47.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -1.18402  SlogP: 2.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740908  Sterimol/B1: 2.40544  Sterimol/B2: 2.60513  Sterimol/B3: 3.06795
  Sterimol/B4: 5.30525  Sterimol/L: 11.1798 
 
 Surface and Volume Properties
  Accessible surface: 354.598  Positive charged surface: 192.026  Negative charged surface: 162.572  Volume: 161.75
  Hydrophobic surface: 284.397  Hydrophilic surface: 70.201
 
 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.