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PUBCHEM-ZINC03756754

 MMsINC code: MMs03071398
Type: Neutral
Formula: C14H14FNO2
SMILES:   Fc1c2nc(cc(c2ccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C14H14FNO2/c1-14(2,3)11-7-9(13(17)18)8-5-4-6-10(15)12(8)16-11/h4-7H,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.269 g/mol  logS: -3.1565  SlogP: 3.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852268  Sterimol/B1: 2.21683  Sterimol/B2: 4.89432  Sterimol/B3: 5.02102
  Sterimol/B4: 5.89782  Sterimol/L: 12.1114 
 
 Surface and Volume Properties
  Accessible surface: 443.42  Positive charged surface: 261.199  Negative charged surface: 177.633  Volume: 233.125
  Hydrophobic surface: 295.044  Hydrophilic surface: 148.376
 
 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


MMs03071399
PUBCHEM-ZINC03756754