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


SIAL-ZINC04531928

MMsINC code: MMs03918080

Type: Neutral
Formula: C19H15ClO3
SMILES:   Clc1cc(C(=O)\C=C\c2oc3c(ccc(c3)C)c2C)c(O)cc1
InChI:   InChI=1/C19H15ClO3/c1-11-3-5-14-12(2)18(23-19(14)9-11)8-7-17(22)15-10-13(20)4-6-16(15)21/h3-10,21H,1-2H3/b8-7+

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)=72.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.779 g/mol  logS: -6.56849  SlogP: 5.30474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0054261  Sterimol/B1: 2.41626  Sterimol/B2: 2.50712  Sterimol/B3: 3.54631
  Sterimol/B4: 7.66368  Sterimol/L: 17.0118 
 
 Surface and Volume Properties
  Accessible surface: 580.87  Positive charged surface: 285.927  Negative charged surface: 290.181  Volume: 303.875
  Hydrophobic surface: 502.471  Hydrophilic surface: 78.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.