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


PUBCHEM-ZINC02024081

 MMsINC code: MMs02857509
Type: Tautomer
Formula: C8H10INO4
SMILES:   IC=1C(=O)CC(N(CC(O)=O)C=1O)C
InChI:   InChI=1/C8H10INO4/c1-4-2-5(11)7(9)8(14)10(4)3-6(12)13/h4,14H,2-3H2,1H3,(H,12,13)/t4-/m0/s1

Download   format file 
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)=41.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.075 g/mol  logS: -2.28327  SlogP: 1.0053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121993  Sterimol/B1: 2.40613  Sterimol/B2: 3.05083  Sterimol/B3: 3.1353
  Sterimol/B4: 7.5157  Sterimol/L: 11.3158 
 
 Surface and Volume Properties
  Accessible surface: 391.301  Positive charged surface: 192.26  Negative charged surface: 199.041  Volume: 193
  Hydrophobic surface: 217.434  Hydrophilic surface: 173.867
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02857508
PUBCHEM-ZINC02024081