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PUBCHEM-ZINC02526538

 MMsINC code: MMs02893742
Type: Neutral
Formula: C8H6BrFO2
SMILES:   Brc1cc(F)ccc1OC(=O)C
InChI:   InChI=1/C8H6BrFO2/c1-5(11)12-8-3-2-6(10)4-7(8)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.036 g/mol  logS: -3.12377  SlogP: 2.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446864  Sterimol/B1: 2.68929  Sterimol/B2: 3.10686  Sterimol/B3: 3.55549
  Sterimol/B4: 5.0684  Sterimol/L: 11.1954 
 
 Surface and Volume Properties
  Accessible surface: 365.316  Positive charged surface: 145.583  Negative charged surface: 219.733  Volume: 165
  Hydrophobic surface: 328.693  Hydrophilic surface: 36.623
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.