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PUBCHEM-ZINC03755219

 MMsINC code: MMs03070758
Type: Neutral
Formula: C17H11BrF3NO2
SMILES:   Brc1cc2c([nH]c(-c3cc(ccc3)C(F)(F)F)c2CC(O)=O)cc1
InChI:   InChI=1/C17H11BrF3NO2/c18-11-4-5-14-12(7-11)13(8-15(23)24)16(22-14)9-2-1-3-10(6-9)17(19,20)21/h1-7,22H,8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.178 g/mol  logS: -6.24777  SlogP: 5.55477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103252  Sterimol/B1: 2.17049  Sterimol/B2: 4.70897  Sterimol/B3: 5.27053
  Sterimol/B4: 5.78432  Sterimol/L: 15.8589 
 
 Surface and Volume Properties
  Accessible surface: 557.036  Positive charged surface: 200.897  Negative charged surface: 352.017  Volume: 298
  Hydrophobic surface: 344.146  Hydrophilic surface: 212.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070759
PUBCHEM-ZINC03755219