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


FDA-ZINC03830950

 MMsINC code: MMs01726867
Type: Ionized
Formula: C11H11I3NO2-
SMILES:   Ic1c(CC(CC)C(=O)[O-])c(I)cc(I)c1N
InChI:   InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/p-1/t5-/m1/s1

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)=56.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.926 g/mol  logS: -4.97055  SlogP: 2.40117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180859  Sterimol/B1: 2.31623  Sterimol/B2: 3.41036  Sterimol/B3: 5.80134
  Sterimol/B4: 7.10318  Sterimol/L: 12.9628 
 
 Surface and Volume Properties
  Accessible surface: 501.615  Positive charged surface: 150.586  Negative charged surface: 351.029  Volume: 289
  Hydrophobic surface: 374.978  Hydrophilic surface: 126.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01726866
FDA-ZINC03830950