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ALFAAESAR-ZINC02586041

 MMsINC code: MMs00024195
Type: Neutral
Formula: C7H4FNO
SMILES:   Fc1cccc(O)c1C#N
InChI:   InChI=1/C7H4FNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.113 g/mol  logS: -1.66884  SlogP: 1.40298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129302  Sterimol/B1: 2.16478  Sterimol/B2: 2.21513  Sterimol/B3: 3.46805
  Sterimol/B4: 4.60084  Sterimol/L: 9.54292 
 
 Surface and Volume Properties
  Accessible surface: 296.632  Positive charged surface: 140.3  Negative charged surface: 156.331  Volume: 121.75
  Hydrophobic surface: 177.684  Hydrophilic surface: 118.948
 
 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.