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PUBCHEM-ZINC04326598

 MMsINC code: MMs03113808
Type: Neutral
Formula: C19H17FN2O4
SMILES:   Fc1cc2c3N(C(O)=C(C(=O)NCc4occc4)C2=O)C(CCc3c1)C
InChI:   InChI=1/C19H17FN2O4/c1-10-4-5-11-7-12(20)8-14-16(11)22(10)19(25)15(17(14)23)18(24)21-9-13-3-2-6-26-13/h2-3,6-8,10,25H,4-5,9H2,1H3,(H,21,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.353 g/mol  logS: -4.71136  SlogP: 3.10847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847487  Sterimol/B1: 2.31792  Sterimol/B2: 3.99175  Sterimol/B3: 4.2672
  Sterimol/B4: 8.76487  Sterimol/L: 15.4592 
 
 Surface and Volume Properties
  Accessible surface: 579.576  Positive charged surface: 329.699  Negative charged surface: 249.878  Volume: 309
  Hydrophobic surface: 447.052  Hydrophilic surface: 132.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.