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


NCID-ZINC01714508

 MMsINC code: MMs02340633
Type: Neutral
Formula: C9H8INO4
SMILES:   Ic1cc(C(O)=O)c(NCC(O)=O)cc1
InChI:   InChI=1/C9H8INO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)

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)=51.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.07 g/mol  logS: -2.1381  SlogP: 1.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105425  Sterimol/B1: 2.30968  Sterimol/B2: 2.49022  Sterimol/B3: 2.55192
  Sterimol/B4: 7.29487  Sterimol/L: 13.9073 
 
 Surface and Volume Properties
  Accessible surface: 422.935  Positive charged surface: 194.519  Negative charged surface: 228.416  Volume: 201.875
  Hydrophobic surface: 227.809  Hydrophilic surface: 195.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02340634
NCID-ZINC01714508