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


NCID-ZINC01634949

MMsINC code: MMs02278833

Type: Neutral
Formula: C18H19ClO3
SMILES:   Cl\C(=C/c1ccc(OCC)cc1)\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H19ClO3/c1-4-22-15-8-5-13(6-9-15)11-16(19)14-7-10-17(20-2)18(12-14)21-3/h5-12H,4H2,1-3H3/b16-11-

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)=119.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.8 g/mol  logS: -4.94134  SlogP: 4.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148979  Sterimol/B1: 2.76818  Sterimol/B2: 2.93857  Sterimol/B3: 4.34158
  Sterimol/B4: 5.20897  Sterimol/L: 19.3087 
 
 Surface and Volume Properties
  Accessible surface: 585.077  Positive charged surface: 395.126  Negative charged surface: 189.951  Volume: 308.5
  Hydrophobic surface: 536.419  Hydrophilic surface: 48.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.