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ALFAAESAR-ZINC02243315

 MMsINC code: MMs00022887
Type: Neutral
Formula: C8H4FNO2
SMILES:   Fc1cc(ccc1C(O)=O)C#N
InChI:   InChI=1/C8H4FNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.123 g/mol  logS: -2.00019  SlogP: 1.39558  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71118e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09879  Sterimol/B3: 2.45989
  Sterimol/B4: 5.23719  Sterimol/L: 11.7716 
 
 Surface and Volume Properties
  Accessible surface: 323.753  Positive charged surface: 153.526  Negative charged surface: 170.227  Volume: 139.375
  Hydrophobic surface: 152.445  Hydrophilic surface: 171.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00022888
ALFAAESAR-ZINC02243315