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


CHEMBRIDGE-ZINC00408772

MMsINC code: MMs00612316

Type: Neutral
Formula: C16H18O3
SMILES:   O1c2c(ccc(OCC(C)=C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C16H18O3/c1-9(2)8-18-14-7-6-13-10(3)11(4)16(17)19-15(13)12(14)5/h6-7H,1,8H2,2-5H3

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)=81.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -3.84238  SlogP: 3.66232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146809  Sterimol/B1: 2.00316  Sterimol/B2: 2.37785  Sterimol/B3: 2.52792
  Sterimol/B4: 6.86003  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 505.165  Positive charged surface: 305.669  Negative charged surface: 199.497  Volume: 262.875
  Hydrophobic surface: 408.356  Hydrophilic surface: 96.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.