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NCID-ZINC02022401

 MMsINC code: MMs02377776
Type: Neutral
Formula: C7H3Br2F3
SMILES:   Brc1ccc(Br)cc1C(F)(F)F
InChI:   InChI=1/C7H3Br2F3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.903 g/mol  logS: -4.62221  SlogP: 4.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468103  Sterimol/B1: 2.63685  Sterimol/B2: 2.63927  Sterimol/B3: 4.41776
  Sterimol/B4: 4.9116  Sterimol/L: 9.19761 
 
 Surface and Volume Properties
  Accessible surface: 360.116  Positive charged surface: 58.9001  Negative charged surface: 301.216  Volume: 170.75
  Hydrophobic surface: 270.444  Hydrophilic surface: 89.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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
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Ions/Tautomers related molecules: no related molecules available.