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


PUBCHEM-ZINC06031875

 MMsINC code: MMs03504521
Type: Neutral
Formula: C16H26O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1CC2C(COC(=O)C2C)C1CO
InChI:   InChI=1/C16H26O9/c1-6-7-2-10(8(3-17)9(7)5-23-15(6)22)24-16-14(21)13(20)12(19)11(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8-,9+,10+,11-,12-,13+,14-,16-/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)=111.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.375 g/mol  logS: -0.11299  SlogP: -2.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119048  Sterimol/B1: 2.3933  Sterimol/B2: 4.75137  Sterimol/B3: 5.59379
  Sterimol/B4: 6.55428  Sterimol/L: 14.073 
 
 Surface and Volume Properties
  Accessible surface: 561.636  Positive charged surface: 423.357  Negative charged surface: 138.278  Volume: 319.75
  Hydrophobic surface: 298.044  Hydrophilic surface: 263.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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: no related molecules available.