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KEYORGANICS-ZINC04105142

 MMsINC code: MMs02122935
Type: Neutral
Formula: C7H5ClFNO
SMILES:   Cl\C(=N\O)\c1ccccc1F
InChI:   InChI=1/C7H5ClFNO/c8-7(10-11)5-3-1-2-4-6(5)9/h1-4,11H/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.574 g/mol  logS: -2.62123  SlogP: 2.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35231e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 3.27939
  Sterimol/B4: 4.85835  Sterimol/L: 10.824 
 
 Surface and Volume Properties
  Accessible surface: 328.088  Positive charged surface: 137.231  Negative charged surface: 190.857  Volume: 140.875
  Hydrophobic surface: 194.072  Hydrophilic surface: 134.016
 
 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.