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


PUBCHEM-ZINC05821815

 MMsINC code: MMs03400845
Type: Neutral
Formula: C27H44O4
SMILES:   O(C(=O)c1ccccc1C(OCCCCCCCCC(C)C)=O)CC(CCCC)CC
InChI:   InChI=1/C27H44O4/c1-5-7-17-23(6-2)21-31-27(29)25-19-14-13-18-24(25)26(28)30-20-15-11-9-8-10-12-16-22(3)4/h13-14,18-19,22-23H,5-12,15-17,20-21H2,1-4H3/t23-/m1/s1

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)=73.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -9.59071  SlogP: 7.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198375  Sterimol/B1: 2.39845  Sterimol/B2: 3.92259  Sterimol/B3: 4.38004
  Sterimol/B4: 12.3006  Sterimol/L: 26.3568 
 
 Surface and Volume Properties
  Accessible surface: 883.492  Positive charged surface: 663.043  Negative charged surface: 220.45  Volume: 476.25
  Hydrophobic surface: 757.951  Hydrophilic surface: 125.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.