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


OAKWOOD-ZINC02560245

 MMsINC code: MMs02546218
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)CCCC#CC#CCCCC(O)=O
InChI:   InChI=1/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)

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)=-5.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.99682  SlogP: 1.50302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121889  Sterimol/B1: 2.3749  Sterimol/B2: 2.37577  Sterimol/B3: 3.50005
  Sterimol/B4: 3.51136  Sterimol/L: 19.4354 
 
 Surface and Volume Properties
  Accessible surface: 503.918  Positive charged surface: 304.075  Negative charged surface: 148.475  Volume: 224.875
  Hydrophobic surface: 274.261  Hydrophilic surface: 229.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02546219
OAKWOOD-ZINC02560245