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


PUBCHEM-ZINC06256713

 MMsINC code: MMs03642226
Type: Neutral
Formula: C13H22O6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(O)=O
InChI:   InChI=1/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m0/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)=52.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -1.92027  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436132  Sterimol/B1: 2.96611  Sterimol/B2: 3.26902  Sterimol/B3: 3.62196
  Sterimol/B4: 7.94663  Sterimol/L: 15.0923 
 
 Surface and Volume Properties
  Accessible surface: 552.864  Positive charged surface: 423.015  Negative charged surface: 129.848  Volume: 264
  Hydrophobic surface: 339.578  Hydrophilic surface: 213.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03642227
PUBCHEM-ZINC06256713