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


ASINEX-ZINC04696796

 MMsINC code: MMs00360534
Type: Neutral
Formula: C14H16INO4
SMILES:   Ic1ccc(NC(=O)C(CC(O)=O)C2OCCC2)cc1
InChI:   InChI=1/C14H16INO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)/t11-,12-/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)=51.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.189 g/mol  logS: -2.90775  SlogP: 2.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125913  Sterimol/B1: 2.24714  Sterimol/B2: 4.62245  Sterimol/B3: 4.82293
  Sterimol/B4: 5.06741  Sterimol/L: 16.1477 
 
 Surface and Volume Properties
  Accessible surface: 524.382  Positive charged surface: 286.127  Negative charged surface: 238.255  Volume: 280
  Hydrophobic surface: 401.257  Hydrophilic surface: 123.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00360535
ASINEX-ZINC04696796