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


PUBCHEM-ZINC06756650

 MMsINC code: MMs03852483
Type: Neutral
Formula: C22H40O4
SMILES:   O1C(CC2OC2CCCCC)C1CCCCCCCCCC(OCC)=O
InChI:   InChI=1/C22H40O4/c1-3-5-11-14-18-20(25-18)17-21-19(26-21)15-12-9-7-6-8-10-13-16-22(23)24-4-2/h18-21H,3-17H2,1-2H3/t18-,19+,20+,21-/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)=29.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.558 g/mol  logS: -6.24862  SlogP: 5.5656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0110751  Sterimol/B1: 2.34937  Sterimol/B2: 2.5719  Sterimol/B3: 2.84851
  Sterimol/B4: 11.4463  Sterimol/L: 24.1959 
 
 Surface and Volume Properties
  Accessible surface: 816.357  Positive charged surface: 611.885  Negative charged surface: 204.472  Volume: 414.25
  Hydrophobic surface: 680.818  Hydrophilic surface: 135.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.