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CHEMDIV-ZINC03651460

 MMsINC code: MMs00914137
Type: Neutral
Formula: C15H12F3NO3
SMILES:   Fc1c(Nc2ccccc2C)c(C(O)=O)c(F)c(F)c1OC
InChI:   InChI=1/C15H12F3NO3/c1-7-5-3-4-6-8(7)19-13-9(15(20)21)10(16)11(17)14(22-2)12(13)18/h3-6,19H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.259 g/mol  logS: -4.07039  SlogP: 3.86272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222081  Sterimol/B1: 2.38833  Sterimol/B2: 5.7069  Sterimol/B3: 5.89472
  Sterimol/B4: 6.319  Sterimol/L: 12.3939 
 
 Surface and Volume Properties
  Accessible surface: 488.445  Positive charged surface: 276.949  Negative charged surface: 211.496  Volume: 258.125
  Hydrophobic surface: 381.683  Hydrophilic surface: 106.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00914138
CHEMDIV-ZINC03651460