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


APOLLO-ZINC00157906

 MMsINC code: MMs00044665
Type: Neutral
Formula: C7H5IO2
SMILES:   Ic1ccc(cc1O)C=O
InChI:   InChI=1/C7H5IO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H

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)=32.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.019 g/mol  logS: -2.02056  SlogP: 1.8093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00939547  Sterimol/B1: 2.19058  Sterimol/B2: 2.52542  Sterimol/B3: 2.8581
  Sterimol/B4: 4.86507  Sterimol/L: 11.0875 
 
 Surface and Volume Properties
  Accessible surface: 333.657  Positive charged surface: 142.307  Negative charged surface: 191.35  Volume: 148.125
  Hydrophobic surface: 229.675  Hydrophilic surface: 103.982
 
 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.