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


NCID-ZINC04759191

 MMsINC code: MMs02401233
Type: Neutral
Formula: C12H20O6
SMILES:   OC1CC(C(OCC)=O)C(O)CC1C(OCC)=O
InChI:   InChI=1/C12H20O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-10,13-14H,3-6H2,1-2H3/t7-,8-,9-,10+/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)=36.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.286 g/mol  logS: -0.72156  SlogP: -0.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16617  Sterimol/B1: 2.26437  Sterimol/B2: 3.06419  Sterimol/B3: 4.965
  Sterimol/B4: 6.35564  Sterimol/L: 14.963 
 
 Surface and Volume Properties
  Accessible surface: 500.96  Positive charged surface: 378.317  Negative charged surface: 122.643  Volume: 243.5
  Hydrophobic surface: 317.752  Hydrophilic surface: 183.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.