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


PUBCHEM-ZINC00384448

 MMsINC code: MMs02669006
Type: Neutral
Formula: C14H18O2
SMILES:   O1C2=C(CCCC2C)C(=O)C=2CCCCC1=2
InChI:   InChI=1/C14H18O2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h9H,2-8H2,1H3/t9-/m0/s1

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)=18.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.03483  SlogP: 3.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669276  Sterimol/B1: 2.11489  Sterimol/B2: 2.53815  Sterimol/B3: 3.50059
  Sterimol/B4: 6.87942  Sterimol/L: 12.3312 
 
 Surface and Volume Properties
  Accessible surface: 431.19  Positive charged surface: 317.033  Negative charged surface: 114.157  Volume: 222.625
  Hydrophobic surface: 377.771  Hydrophilic surface: 53.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.