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


ALFAAESAR-ZINC05239830

 MMsINC code: MMs00025772
Type: Neutral
Formula: C9H14O6
SMILES:   O1C(C2OC(OC2C1OC)(C)C)C(O)=O
InChI:   InChI=1/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/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)=52.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -1.04573  SlogP: -0.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172167  Sterimol/B1: 2.30502  Sterimol/B2: 2.52691  Sterimol/B3: 4.74797
  Sterimol/B4: 7.07554  Sterimol/L: 11.2724 
 
 Surface and Volume Properties
  Accessible surface: 414.919  Positive charged surface: 296.44  Negative charged surface: 118.478  Volume: 192.125
  Hydrophobic surface: 239.953  Hydrophilic surface: 174.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00025773
ALFAAESAR-ZINC05239830