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


PUBCHEM-ZINC04556752

 MMsINC code: MMs03133621
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)CO)C(O)C=O
InChI:   InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5-,6+,7-,8+,9+,10+,11+,12+/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)=151.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.68238  SlogP: -5.5546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200001  Sterimol/B1: 2.39403  Sterimol/B2: 4.37376  Sterimol/B3: 5.29911
  Sterimol/B4: 5.94646  Sterimol/L: 12.8937 
 
 Surface and Volume Properties
  Accessible surface: 507.555  Positive charged surface: 382.345  Negative charged surface: 125.21  Volume: 278.875
  Hydrophobic surface: 186.216  Hydrophilic surface: 321.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.