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PUBCHEM-ZINC03746214

 MMsINC code: MMs03068307
Type: Neutral
Formula: C20H18F3NO3
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C20H18F3NO3/c1-11(2)12-3-5-13(6-4-12)19-16(10-18(25)26)15-9-14(27-20(21,22)23)7-8-17(15)24-19/h3-9,11,24H,10H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.362 g/mol  logS: -6.79452  SlogP: 5.90387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403577  Sterimol/B1: 2.04328  Sterimol/B2: 3.77623  Sterimol/B3: 4.71949
  Sterimol/B4: 6.47648  Sterimol/L: 18.4246 
 
 Surface and Volume Properties
  Accessible surface: 605.37  Positive charged surface: 304.618  Negative charged surface: 297.414  Volume: 330.375
  Hydrophobic surface: 344.47  Hydrophilic surface: 260.9
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068308
PUBCHEM-ZINC03746214