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


NCID-ZINC01688681

 MMsINC code: MMs02321301
Type: Neutral
Formula: C12H16O4
SMILES:   O1C(C)=C(C(=O)CCCCC)C(O)=CC1=O
InChI:   InChI=1/C12H16O4/c1-3-4-5-6-9(13)12-8(2)16-11(15)7-10(12)14/h7,14H,3-6H2,1-2H3

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)=51.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -3.32212  SlogP: 2.4085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025217  Sterimol/B1: 2.42925  Sterimol/B2: 2.54498  Sterimol/B3: 4.06887
  Sterimol/B4: 4.75925  Sterimol/L: 15.3764 
 
 Surface and Volume Properties
  Accessible surface: 455.982  Positive charged surface: 309.736  Negative charged surface: 146.245  Volume: 217.75
  Hydrophobic surface: 314.273  Hydrophilic surface: 141.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.