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PUBCHEM-ZINC06175822

 MMsINC code: MMs03581928
Type: Neutral
Formula: C22H18FNO2
SMILES:   Fc1cc(ccc1)\C=C\1/CC(Cc2c/1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C22H18FNO2/c1-13-9-15(11-14-5-4-6-16(23)12-14)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)24-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.389 g/mol  logS: -5.74382  SlogP: 5.19497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835925  Sterimol/B1: 3.39382  Sterimol/B2: 3.43005  Sterimol/B3: 3.44898
  Sterimol/B4: 8.32268  Sterimol/L: 13.1996 
 
 Surface and Volume Properties
  Accessible surface: 556.977  Positive charged surface: 313.585  Negative charged surface: 238.392  Volume: 328.375
  Hydrophobic surface: 445.279  Hydrophilic surface: 111.698
 
 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


MMs03581929
PUBCHEM-ZINC06175822