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


NCID-ZINC04775266

 MMsINC code: MMs02404007
Type: Neutral
Formula: C8H13IO4
SMILES:   ICC1OC2OC(OC2C1O)(C)C
InChI:   InChI=1/C8H13IO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7+/m0/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)=74.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.092 g/mol  logS: -2.51298  SlogP: 0.6587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146965  Sterimol/B1: 2.26722  Sterimol/B2: 2.83662  Sterimol/B3: 4.68891
  Sterimol/B4: 4.90612  Sterimol/L: 12.1792 
 
 Surface and Volume Properties
  Accessible surface: 411.043  Positive charged surface: 226.119  Negative charged surface: 184.923  Volume: 195.75
  Hydrophobic surface: 277.427  Hydrophilic surface: 133.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.