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PUBCHEM-ZINC03757249

 MMsINC code: MMs03071804
Type: Neutral
Formula: C19H16FNO2
SMILES:   Fc1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(O)=O
InChI:   InChI=1/C19H16FNO2/c1-11(2)13-5-8-17-15(9-13)16(19(22)23)10-18(21-17)12-3-6-14(20)7-4-12/h3-11H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.34 g/mol  logS: -6.13734  SlogP: 4.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305855  Sterimol/B1: 2.37764  Sterimol/B2: 3.93639  Sterimol/B3: 4.87086
  Sterimol/B4: 6.89189  Sterimol/L: 16.5429 
 
 Surface and Volume Properties
  Accessible surface: 542.281  Positive charged surface: 296.25  Negative charged surface: 234.96  Volume: 292.875
  Hydrophobic surface: 393.976  Hydrophilic surface: 148.305
 
 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


MMs03071805
PUBCHEM-ZINC03757249