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


IBS-ZINC04023900

 MMsINC code: MMs01874473
Type: Neutral
Formula: C8H12O5
SMILES:   O1C(C2OC(OC2C1=O)(C)C)CO
InChI:   InChI=1/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5+,6-/m1/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)=86.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -1.08951  SlogP: -0.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23004  Sterimol/B1: 2.45015  Sterimol/B2: 3.73047  Sterimol/B3: 4.09027
  Sterimol/B4: 4.59426  Sterimol/L: 10.2774 
 
 Surface and Volume Properties
  Accessible surface: 360.977  Positive charged surface: 232.78  Negative charged surface: 128.197  Volume: 164.75
  Hydrophobic surface: 163.665  Hydrophilic surface: 197.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.