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APOLLO-ZINC02382394

 MMsINC code: MMs00051823
Type: Neutral
Formula: C8H5ClF3NO2
SMILES:   ClCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C8H5ClF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.58 g/mol  logS: -3.9705  SlogP: 3.9303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639059  Sterimol/B1: 2.48211  Sterimol/B2: 2.71619  Sterimol/B3: 3.61496
  Sterimol/B4: 6.11968  Sterimol/L: 10.5586 
 
 Surface and Volume Properties
  Accessible surface: 369.087  Positive charged surface: 97.0995  Negative charged surface: 271.988  Volume: 170.375
  Hydrophobic surface: 125.297  Hydrophilic surface: 243.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.