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


NCID-ZINC05665569

 MMsINC code: MMs02485905
Type: Neutral
Formula: C16H22O12
SMILES:   OC(C(O)C(O)C#CC#CC(O)C(O)C(O)C(O)C(O)C=O)C(O)C(O)C=O
InChI:   InChI=1/C16H22O12/c17-5-9(21)13(25)15(27)11(23)7(19)3-1-2-4-8(20)12(24)16(28)14(26)10(22)6-18/h5-16,19-28H/t7-,8+,9-,10-,11-,12+,13+,14-,15-,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)=157.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.34 g/mol  logS: 0.51328  SlogP: -6.99998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383227  Sterimol/B1: 2.56113  Sterimol/B2: 2.62165  Sterimol/B3: 4.53179
  Sterimol/B4: 6.52284  Sterimol/L: 20.9655 
 
 Surface and Volume Properties
  Accessible surface: 664.446  Positive charged surface: 393.789  Negative charged surface: 223.06  Volume: 345.25
  Hydrophobic surface: 207.769  Hydrophilic surface: 456.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.