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APOLLO-ZINC02243410

 MMsINC code: MMs00051272
Type: Neutral
Formula: C8H6BrFO2
SMILES:   BrCC(=O)c1cc(F)ccc1O
InChI:   InChI=1/C8H6BrFO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.036 g/mol  logS: -2.71635  SlogP: 2.1089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252897  Sterimol/B1: 2.3131  Sterimol/B2: 2.43332  Sterimol/B3: 3.7784
  Sterimol/B4: 4.7863  Sterimol/L: 11.6363 
 
 Surface and Volume Properties
  Accessible surface: 359.449  Positive charged surface: 148.11  Negative charged surface: 211.339  Volume: 164.875
  Hydrophobic surface: 196.896  Hydrophilic surface: 162.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.