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


PUBCHEM-ZINC03019345

 MMsINC code: MMs02980770
Type: Neutral
Formula: C18H14BrClN2O2
SMILES:   Brc1cc(\C=C(/C(=O)NCCc2ccccc2Cl)\C#N)c(O)cc1
InChI:   InChI=1/C18H14BrClN2O2/c19-15-5-6-17(23)13(10-15)9-14(11-21)18(24)22-8-7-12-3-1-2-4-16(12)20/h1-6,9-10,23H,7-8H2,(H,22,24)/b14-9+

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)=73.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.679 g/mol  logS: -5.71589  SlogP: 4.07395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331363  Sterimol/B1: 2.32695  Sterimol/B2: 4.93131  Sterimol/B3: 4.93808
  Sterimol/B4: 5.54311  Sterimol/L: 18.7939 
 
 Surface and Volume Properties
  Accessible surface: 616.843  Positive charged surface: 265.808  Negative charged surface: 351.035  Volume: 331.375
  Hydrophobic surface: 477.079  Hydrophilic surface: 139.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.