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


ASINEX-ZINC00725773

 MMsINC code: MMs00153999
Type: Neutral
Formula: C18H12INO4
SMILES:   Ic1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H12INO4/c1-23-17(21)13-4-2-11(3-5-13)10-15-18(22)24-16(20-15)12-6-8-14(19)9-7-12/h2-10H,1H3/b15-10-

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)=97.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.201 g/mol  logS: -6.43026  SlogP: 3.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0029395  Sterimol/B1: 2.35284  Sterimol/B2: 2.42687  Sterimol/B3: 4.67655
  Sterimol/B4: 7.93356  Sterimol/L: 18.0684 
 
 Surface and Volume Properties
  Accessible surface: 604.835  Positive charged surface: 288.142  Negative charged surface: 316.693  Volume: 318
  Hydrophobic surface: 483.267  Hydrophilic surface: 121.568
 
 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.