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APOLLO-ZINC00157719

 MMsINC code: MMs00044578
Type: Neutral
Formula: C7H5ClF3NO
SMILES:   Clc1cc(cnc1OC)C(F)(F)F
InChI:   InChI=1/C7H5ClF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.57 g/mol  logS: -2.27922  SlogP: 3.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037428  Sterimol/B1: 2.37445  Sterimol/B2: 2.81473  Sterimol/B3: 3.17565
  Sterimol/B4: 5.62364  Sterimol/L: 11.0733 
 
 Surface and Volume Properties
  Accessible surface: 359.957  Positive charged surface: 166.315  Negative charged surface: 193.642  Volume: 155.25
  Hydrophobic surface: 234.698  Hydrophilic surface: 125.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.