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


PUBCHEM-ZINC00247267

 MMsINC code: MMs02645272
Type: Neutral
Formula: C15H18O2
SMILES:   o1cccc1\C=C\1/CCC(C/1=O)C1CCCC1
InChI:   InChI=1/C15H18O2/c16-15-12(10-13-6-3-9-17-13)7-8-14(15)11-4-1-2-5-11/h3,6,9-11,14H,1-2,4-5,7-8H2/b12-10+/t14-/m1/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)=37.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -4.23183  SlogP: 3.8323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368595  Sterimol/B1: 2.80732  Sterimol/B2: 3.37155  Sterimol/B3: 3.69704
  Sterimol/B4: 3.97617  Sterimol/L: 15.3087 
 
 Surface and Volume Properties
  Accessible surface: 463.975  Positive charged surface: 308.908  Negative charged surface: 155.067  Volume: 238.875
  Hydrophobic surface: 435.857  Hydrophilic surface: 28.118
 
 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.