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


SIAL-ZINC04097418

MMsINC code: MMs03915631

Type: Neutral
Formula: C15H12I3NO4
SMILES:   Ic1cc(Oc2ccc(cc2I)CC(N)C(O)=O)cc(I)c1O
InChI:   InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/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)=93.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 650.976 g/mol  logS: -5.50243  SlogP: 3.95267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852203  Sterimol/B1: 3.75289  Sterimol/B2: 4.63214  Sterimol/B3: 5.96137
  Sterimol/B4: 7.07725  Sterimol/L: 16.2686 
 
 Surface and Volume Properties
  Accessible surface: 632.39  Positive charged surface: 219.844  Negative charged surface: 412.546  Volume: 348.125
  Hydrophobic surface: 461.835  Hydrophilic surface: 170.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.