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PUBCHEM-ZINC03756406

 MMsINC code: MMs03071098
Type: Neutral
Formula: C18H13F2NO2
SMILES:   Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1cc(ccc1C)C
InChI:   InChI=1/C18H13F2NO2/c1-9-3-4-10(2)12(5-9)16-8-14(18(22)23)13-6-11(19)7-15(20)17(13)21-16/h3-8H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.303 g/mol  logS: -5.8758  SlogP: 4.49504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814497  Sterimol/B1: 2.32936  Sterimol/B2: 4.3869  Sterimol/B3: 4.82859
  Sterimol/B4: 6.1313  Sterimol/L: 14.7144 
 
 Surface and Volume Properties
  Accessible surface: 523.869  Positive charged surface: 269.756  Negative charged surface: 244.387  Volume: 279.25
  Hydrophobic surface: 422.899  Hydrophilic surface: 100.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071099
PUBCHEM-ZINC03756406