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APOLLO-ZINC02243163

 MMsINC code: MMs00051130
Type: Neutral
Formula: C7H5ClFNO
SMILES:   ClC(=O)c1cc(F)c(N)cc1
InChI:   InChI=1/C7H5ClFNO/c8-7(11)4-1-2-6(10)5(9)3-4/h1-3H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.574 g/mol  logS: -2.52689  SlogP: 1.7869  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.01302e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09846  Sterimol/B3: 2.52121
  Sterimol/B4: 4.9629  Sterimol/L: 10.563 
 
 Surface and Volume Properties
  Accessible surface: 320.86  Positive charged surface: 131.603  Negative charged surface: 189.257  Volume: 141.75
  Hydrophobic surface: 151.24  Hydrophilic surface: 169.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.