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


PUBCHEM-ZINC05553974

 MMsINC code: MMs03305413
Type: Neutral
Formula: C25H42O4
SMILES:   O(C(=O)C1CC(C=CC1CCCC)\C=C\CCCCCCCC(OCC)=O)CC
InChI:   InChI=1/C25H42O4/c1-4-7-16-22-19-18-21(20-23(22)25(27)29-6-3)15-13-11-9-8-10-12-14-17-24(26)28-5-2/h13,15,18-19,21-23H,4-12,14,16-17,20H2,1-3H3/b15-13+/t21-,22+,23-/m0/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)=34.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -7.1596  SlogP: 6.3982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205788  Sterimol/B1: 2.09842  Sterimol/B2: 2.85309  Sterimol/B3: 4.13028
  Sterimol/B4: 10.2083  Sterimol/L: 27.2855 
 
 Surface and Volume Properties
  Accessible surface: 862.952  Positive charged surface: 667.581  Negative charged surface: 195.371  Volume: 451.25
  Hydrophobic surface: 690.262  Hydrophilic surface: 172.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.