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


NCID-ZINC01870343

 MMsINC code: MMs02376095
Type: Neutral
Formula: C12H16IO2P
SMILES:   Ic1ccc(P(O)(=O)C2CCCCC2)cc1
InChI:   InChI=1/C12H16IO2P/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,14,15)

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)=24.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.136 g/mol  logS: -3.29816  SlogP: 2.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119539  Sterimol/B1: 3.23796  Sterimol/B2: 3.44962  Sterimol/B3: 4.40796
  Sterimol/B4: 5.23997  Sterimol/L: 14.4149 
 
 Surface and Volume Properties
  Accessible surface: 475.596  Positive charged surface: 240.777  Negative charged surface: 234.819  Volume: 252.5
  Hydrophobic surface: 410.723  Hydrophilic surface: 64.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.