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PUBCHEM-ZINC03756829

MMsINC code: MMs03071438

Type: Neutral
Formula: C19H15F2NO2
SMILES:   Fc1cc(F)ccc1-c1nc2c(cccc2C(C)C)c(c1)C(O)=O
InChI:   InChI=1/C19H15F2NO2/c1-10(2)12-4-3-5-13-15(19(23)24)9-17(22-18(12)13)14-7-6-11(20)8-16(14)21/h3-10H,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.33 g/mol  logS: -6.11887  SlogP: 5.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508289  Sterimol/B1: 2.37973  Sterimol/B2: 2.85604  Sterimol/B3: 4.86847
  Sterimol/B4: 9.20712  Sterimol/L: 13.3254 
 
 Surface and Volume Properties
  Accessible surface: 535.489  Positive charged surface: 287.292  Negative charged surface: 237.713  Volume: 295.625
  Hydrophobic surface: 395.509  Hydrophilic surface: 139.98
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03071439
PUBCHEM-ZINC03756829