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


MDPI-ZINC04268259

 MMsINC code: MMs02186450
Type: Neutral
Formula: C15H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=CC2C1C(=CC2O)CO
InChI:   InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9-,10+,11+,12+,13+,14+,15+/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)=102.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.332 g/mol  logS: 0.80964  SlogP: -2.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10516  Sterimol/B1: 3.3044  Sterimol/B2: 3.60412  Sterimol/B3: 4.60045
  Sterimol/B4: 7.36327  Sterimol/L: 13.9089 
 
 Surface and Volume Properties
  Accessible surface: 552.186  Positive charged surface: 417.058  Negative charged surface: 135.127  Volume: 296.75
  Hydrophobic surface: 264.021  Hydrophilic surface: 288.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.