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PUBCHEM-ZINC03756687

 MMsINC code: MMs03071342
Type: Neutral
Formula: C16H9ClFNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C16H9ClFNO2/c17-13-3-1-2-11-12(16(20)21)8-14(19-15(11)13)9-4-6-10(18)7-5-9/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.704 g/mol  logS: -5.36727  SlogP: 4.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000104098  Sterimol/B1: 2.10424  Sterimol/B2: 2.11117  Sterimol/B3: 4.84225
  Sterimol/B4: 6.99941  Sterimol/L: 14.4774 
 
 Surface and Volume Properties
  Accessible surface: 487.615  Positive charged surface: 204.454  Negative charged surface: 272.09  Volume: 257.625
  Hydrophobic surface: 380.376  Hydrophilic surface: 107.239
 
 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


MMs03071343
PUBCHEM-ZINC03756687