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


PUBCHEM-ZINC05763460

 MMsINC code: MMs03376809
Type: Neutral
Formula: C14H20O7
SMILES:   O1C(=O)C(O)CC(=O)C(O)CC(OC(=O)\C=C\CC1C)C
InChI:   InChI=1/C14H20O7/c1-8-4-3-5-13(18)20-9(2)6-10(15)11(16)7-12(17)14(19)21-8/h3,5,8-10,12,15,17H,4,6-7H2,1-2H3/b5-3+/t8-,9+,10-,12-/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)=141.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.307 g/mol  logS: -1.60784  SlogP: -0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228688  Sterimol/B1: 2.37573  Sterimol/B2: 4.80355  Sterimol/B3: 5.35005
  Sterimol/B4: 5.86481  Sterimol/L: 11.6146 
 
 Surface and Volume Properties
  Accessible surface: 470.895  Positive charged surface: 293.998  Negative charged surface: 176.897  Volume: 269.25
  Hydrophobic surface: 230.471  Hydrophilic surface: 240.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.