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


NCID-ZINC01580156

 MMsINC code: MMs02237813
Type: Neutral
Formula: C16H20O6
SMILES:   O(C)c1cc(ccc1OC)C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C16H20O6/c1-5-21-15(17)12(16(18)22-6-2)9-11-7-8-13(19-3)14(10-11)20-4/h7-10H,5-6H2,1-4H3

Download   format file 
Drug Similarity  |  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)=90.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.33 g/mol  logS: -3.44537  SlogP: 2.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830768  Sterimol/B1: 2.49631  Sterimol/B2: 2.50207  Sterimol/B3: 5.33439
  Sterimol/B4: 7.68002  Sterimol/L: 16.8725 
 
 Surface and Volume Properties
  Accessible surface: 562.029  Positive charged surface: 424.719  Negative charged surface: 137.311  Volume: 298.5
  Hydrophobic surface: 447.949  Hydrophilic surface: 114.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.