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PUBCHEM-ZINC06175812

 MMsINC code: MMs03581914
Type: Neutral
Formula: C23H18F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C23H18F3NO2/c1-13-10-15(12-14-6-8-16(9-7-14)23(24,25)26)21-18(11-13)20(22(28)29)17-4-2-3-5-19(17)27-21/h2-9,12-13H,10-11H2,1H3,(H,28,29)/b15-12+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.396 g/mol  logS: -6.50539  SlogP: 6.38617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388129  Sterimol/B1: 2.17402  Sterimol/B2: 2.60985  Sterimol/B3: 3.75635
  Sterimol/B4: 9.38506  Sterimol/L: 17.1936 
 
 Surface and Volume Properties
  Accessible surface: 621.38  Positive charged surface: 299.869  Negative charged surface: 316.663  Volume: 351.125
  Hydrophobic surface: 396.995  Hydrophilic surface: 224.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03581915
PUBCHEM-ZINC06175812