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PUBCHEM-ZINC03756607

 MMsINC code: MMs03071256
Type: Neutral
Formula: C17H8Cl2F3NO2
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cccc2C(F)(F)F)c(c1)C(O)=O
InChI:   InChI=1/C17H8Cl2F3NO2/c18-8-4-5-13(19)11(6-8)14-7-10(16(24)25)9-2-1-3-12(15(9)23-14)17(20,21)22/h1-7H,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.156 g/mol  logS: -6.86313  SlogP: 6.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559834  Sterimol/B1: 3.7534  Sterimol/B2: 4.01879  Sterimol/B3: 5.27835
  Sterimol/B4: 6.66855  Sterimol/L: 14.2267 
 
 Surface and Volume Properties
  Accessible surface: 533.419  Positive charged surface: 184.347  Negative charged surface: 340.045  Volume: 295.875
  Hydrophobic surface: 352.169  Hydrophilic surface: 181.25
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071257
PUBCHEM-ZINC03756607