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


PUBCHEM-ZINC02024081

 MMsINC code: MMs02857508
Type: Neutral
Formula: C8H10INO4
SMILES:   IC1C(=O)CC(N(CC(O)=O)C1=O)C
InChI:   InChI=1/C8H10INO4/c1-4-2-5(11)7(9)8(14)10(4)3-6(12)13/h4,7H,2-3H2,1H3,(H,12,13)/t4-,7+/m0/s1

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)=40.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.075 g/mol  logS: -2.15055  SlogP: 0.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211687  Sterimol/B1: 2.41439  Sterimol/B2: 3.78912  Sterimol/B3: 3.85616
  Sterimol/B4: 6.28155  Sterimol/L: 11.1666 
 
 Surface and Volume Properties
  Accessible surface: 397.293  Positive charged surface: 177.867  Negative charged surface: 219.427  Volume: 194.625
  Hydrophobic surface: 214.776  Hydrophilic surface: 182.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02857512
PUBCHEM-ZINC02024081


MMs02857510
PUBCHEM-ZINC02024081


MMs02857511
PUBCHEM-ZINC02024081


MMs02857513
PUBCHEM-ZINC02024081


MMs02857509
PUBCHEM-ZINC02024081