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


ALFAAESAR-ZINC00403995

 MMsINC code: MMs00021014
Type: Neutral
Formula: C8H9IO
SMILES:   Ic1ccc(OCC)cc1
InChI:   InChI=1/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

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)=27.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.063 g/mol  logS: -2.75399  SlogP: 2.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245189  Sterimol/B1: 2.37524  Sterimol/B2: 2.37632  Sterimol/B3: 3.73302
  Sterimol/B4: 3.9677  Sterimol/L: 12.9551 
 
 Surface and Volume Properties
  Accessible surface: 372.593  Positive charged surface: 177.56  Negative charged surface: 195.033  Volume: 165.625
  Hydrophobic surface: 342.097  Hydrophilic surface: 30.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.