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


PUBCHEM-ZINC04643987

MMsINC code: MMs03144921

Type: Neutral
Formula: C18H14INO3
SMILES:   Ic1cc(ccc1)C\1=NOC(=O)/C/1=C/c1ccc(OCC)cc1
InChI:   InChI=1/C18H14INO3/c1-2-22-15-8-6-12(7-9-15)10-16-17(20-23-18(16)21)13-4-3-5-14(19)11-13/h3-11H,2H2,1H3/b16-10+

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)=139.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.218 g/mol  logS: -6.42612  SlogP: 4.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092707  Sterimol/B1: 3.28928  Sterimol/B2: 3.79349  Sterimol/B3: 4.5437
  Sterimol/B4: 7.33907  Sterimol/L: 14.6265 
 
 Surface and Volume Properties
  Accessible surface: 540.183  Positive charged surface: 256.356  Negative charged surface: 283.827  Volume: 311.25
  Hydrophobic surface: 423.509  Hydrophilic surface: 116.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.