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APOLLO-ZINC00161846

 MMsINC code: MMs00046409
Type: Neutral
Formula: C8H7BrFNO
SMILES:   BrC\C(=N\O)\c1ccc(F)cc1
InChI:   InChI=1/C8H7BrFNO/c9-5-8(11-12)6-1-3-7(10)4-2-6/h1-4,12H,5H2/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.052 g/mol  logS: -2.89352  SlogP: 2.3989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185093  Sterimol/B1: 2.42102  Sterimol/B2: 2.58836  Sterimol/B3: 2.89179
  Sterimol/B4: 4.83842  Sterimol/L: 11.7903 
 
 Surface and Volume Properties
  Accessible surface: 369.209  Positive charged surface: 163.276  Negative charged surface: 205.933  Volume: 168.5
  Hydrophobic surface: 225.6  Hydrophilic surface: 143.609
 
 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.