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APOLLO-ZINC02243242

 MMsINC code: MMs00051177
Type: Neutral
Formula: C8H6FNO
SMILES:   Fc1ccc(cc1C#N)CO
InChI:   InChI=1/C8H6FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,11H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.14 g/mol  logS: -1.80181  SlogP: 1.45608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470348  Sterimol/B1: 2.25432  Sterimol/B2: 2.86747  Sterimol/B3: 2.87193
  Sterimol/B4: 5.7653  Sterimol/L: 10.3135 
 
 Surface and Volume Properties
  Accessible surface: 328.292  Positive charged surface: 176.736  Negative charged surface: 151.557  Volume: 140
  Hydrophobic surface: 187.57  Hydrophilic surface: 140.722
 
 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.