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


OTAVA-ZINC02887339

 MMsINC code: MMs02580526
Type: Neutral
Formula: C21H13BrClNO
SMILES:   Brc1cc/2c(OC(=C\C\2=N/c2cc(Cl)ccc2)c2ccccc2)cc1
InChI:   InChI=1/C21H13BrClNO/c22-15-9-10-20-18(11-15)19(24-17-8-4-7-16(23)12-17)13-21(25-20)14-5-2-1-3-6-14/h1-13H/b24-19-

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)=128.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.698 g/mol  logS: -8.2918  SlogP: 6.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467687  Sterimol/B1: 3.55355  Sterimol/B2: 3.91173  Sterimol/B3: 4.02846
  Sterimol/B4: 6.55886  Sterimol/L: 16.7507 
 
 Surface and Volume Properties
  Accessible surface: 576.21  Positive charged surface: 247.893  Negative charged surface: 328.317  Volume: 339
  Hydrophobic surface: 560.916  Hydrophilic surface: 15.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.