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PUBCHEM-ZINC03756408

 MMsINC code: MMs03071102
Type: Neutral
Formula: C18H13F2NO2
SMILES:   Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccc(cc1)CC
InChI:   InChI=1/C18H13F2NO2/c1-2-10-3-5-11(6-4-10)16-9-14(18(22)23)13-7-12(19)8-15(20)17(13)21-16/h3-9H,2H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.303 g/mol  logS: -5.9171  SlogP: 4.44057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169416  Sterimol/B1: 2.03311  Sterimol/B2: 3.44131  Sterimol/B3: 4.85417
  Sterimol/B4: 6.08494  Sterimol/L: 16.5306 
 
 Surface and Volume Properties
  Accessible surface: 530.216  Positive charged surface: 270.53  Negative charged surface: 247.249  Volume: 277.75
  Hydrophobic surface: 398.57  Hydrophilic surface: 131.646
 
 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


MMs03071103
PUBCHEM-ZINC03756408