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


ASINEX-ZINC00851407

 MMsINC code: MMs00192698
Type: Neutral
Formula: C16H16INO3
SMILES:   Ic1cc(C)c(NC(=O)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C16H16INO3/c1-10-8-12(17)5-6-13(10)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19)

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)=97.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.212 g/mol  logS: -4.60762  SlogP: 3.86912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223212  Sterimol/B1: 2.15339  Sterimol/B2: 2.1925  Sterimol/B3: 3.45526
  Sterimol/B4: 7.54298  Sterimol/L: 17.6187 
 
 Surface and Volume Properties
  Accessible surface: 566.323  Positive charged surface: 331.142  Negative charged surface: 235.181  Volume: 296
  Hydrophobic surface: 519.458  Hydrophilic surface: 46.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.