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


NCID-ZINC05760191

 MMsINC code: MMs02495915
Type: Neutral
Formula: C16H22O8
SMILES:   O1C(CC=CC1=O)\C=C/C(OC(=O)C)C(O)C(O)C(OC(=O)C)C
InChI:   InChI=1/C16H22O8/c1-9(22-10(2)17)15(20)16(21)13(23-11(3)18)8-7-12-5-4-6-14(19)24-12/h4,6-9,12-13,15-16,20-21H,5H2,1-3H3/b8-7-/t9-,12+,13-,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)=91.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.344 g/mol  logS: -1.7943  SlogP: 0.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192169  Sterimol/B1: 2.31167  Sterimol/B2: 5.63473  Sterimol/B3: 6.38293
  Sterimol/B4: 6.73767  Sterimol/L: 15.0132 
 
 Surface and Volume Properties
  Accessible surface: 594.145  Positive charged surface: 348.014  Negative charged surface: 246.13  Volume: 314.875
  Hydrophobic surface: 383.191  Hydrophilic surface: 210.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.