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PUBCHEM-ZINC03757169

 MMsINC code: MMs03071722
Type: Neutral
Formula: C18H13F2NO2
SMILES:   Fc1cc(F)ccc1-c1nc2c(cc(cc2)CC)c(c1)C(O)=O
InChI:   InChI=1/C18H13F2NO2/c1-2-10-3-6-16-13(7-10)14(18(22)23)9-17(21-16)12-5-4-11(19)8-15(12)20/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)=73.6192 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: 0.01911  Sterimol/B1: 2.02108  Sterimol/B2: 3.43186  Sterimol/B3: 4.12262
  Sterimol/B4: 6.55687  Sterimol/L: 16.5655 
 
 Surface and Volume Properties
  Accessible surface: 523.329  Positive charged surface: 275.112  Negative charged surface: 237.86  Volume: 278.125
  Hydrophobic surface: 396.122  Hydrophilic surface: 127.207
 
 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


MMs03071723
PUBCHEM-ZINC03757169