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


NCID-ZINC05956303

 MMsINC code: MMs02513447
Type: Neutral
Formula: C14H20O6
SMILES:   O1C(C)C(O)\C=C\C(OC(CCC(O)\C=C\C1=O)C)=O
InChI:   InChI=1/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-12,15-16H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10+,11+,12+/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)=156.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -2.22024  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172991  Sterimol/B1: 2.26895  Sterimol/B2: 3.93344  Sterimol/B3: 4.89913
  Sterimol/B4: 5.40379  Sterimol/L: 12.5031 
 
 Surface and Volume Properties
  Accessible surface: 450.863  Positive charged surface: 289.472  Negative charged surface: 161.391  Volume: 259.375
  Hydrophobic surface: 230.419  Hydrophilic surface: 220.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.