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


NCID-ZINC04403391

 MMsINC code: MMs02384739
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/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)=137.626 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: 0.0902515  Sterimol/B1: 2.8629  Sterimol/B2: 2.91963  Sterimol/B3: 4.17765
  Sterimol/B4: 7.43747  Sterimol/L: 16.1902 
 
 Surface and Volume Properties
  Accessible surface: 538.564  Positive charged surface: 397.667  Negative charged surface: 140.896  Volume: 282.75
  Hydrophobic surface: 190.93  Hydrophilic surface: 347.634
 
 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.