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


NCID-ZINC04428967

 MMsINC code: MMs02387138
Type: Neutral
Formula: C12H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)=O
InChI:   InChI=1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,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)=151.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.281 g/mol  logS: 0.95538  SlogP: -5.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310304  Sterimol/B1: 2.63479  Sterimol/B2: 3.65119  Sterimol/B3: 5.51564
  Sterimol/B4: 5.67772  Sterimol/L: 11.5627 
 
 Surface and Volume Properties
  Accessible surface: 487.981  Positive charged surface: 370.654  Negative charged surface: 117.327  Volume: 273.625
  Hydrophobic surface: 177.9  Hydrophilic surface: 310.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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.