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


APOLLO-ZINC00165668

 MMsINC code: MMs00047827
Type: Neutral
Formula: C7H5BrFNO2
SMILES:   Brc1cc(F)cc(C(O)=O)c1N
InChI:   InChI=1/C7H5BrFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)

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)=36.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.024 g/mol  logS: -2.46053  SlogP: 1.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000716035  Sterimol/B1: 2.12805  Sterimol/B2: 2.20395  Sterimol/B3: 2.89115
  Sterimol/B4: 5.90033  Sterimol/L: 10.0621 
 
 Surface and Volume Properties
  Accessible surface: 340.205  Positive charged surface: 139.669  Negative charged surface: 200.535  Volume: 156.5
  Hydrophobic surface: 213.995  Hydrophilic surface: 126.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00047828
APOLLO-ZINC00165668