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


PUBCHEM-ZINC05550743

 MMsINC code: MMs03304557
Type: Neutral
Formula: C20H34O4
SMILES:   OC1CCC(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
InChI:   InChI=1/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t16-,17-,18+,19-/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)=38.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.488 g/mol  logS: -3.44065  SlogP: 4.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421273  Sterimol/B1: 3.30103  Sterimol/B2: 3.52274  Sterimol/B3: 4.90152
  Sterimol/B4: 8.14752  Sterimol/L: 20.4565 
 
 Surface and Volume Properties
  Accessible surface: 704.588  Positive charged surface: 539.124  Negative charged surface: 165.464  Volume: 364
  Hydrophobic surface: 490.055  Hydrophilic surface: 214.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03304558
PUBCHEM-ZINC05550743