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PUBCHEM-ZINC06224765

 MMsINC code: MMs03619794
Type: Neutral
Formula: C18H13FN2O4
SMILES:   Fc1ccc(cc1)CN1C(O)=C(C=C2C=CC(=O)C=C2)C(=O)NC1=O
InChI:   InChI=1/C18H13FN2O4/c19-13-5-1-12(2-6-13)10-21-17(24)15(16(23)20-18(21)25)9-11-3-7-14(22)8-4-11/h1-9,24H,10H2,(H,20,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.31 g/mol  logS: -4.35006  SlogP: 2.535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11326  Sterimol/B1: 3.27147  Sterimol/B2: 4.02271  Sterimol/B3: 5.04138
  Sterimol/B4: 5.47815  Sterimol/L: 13.7092 
 
 Surface and Volume Properties
  Accessible surface: 517.893  Positive charged surface: 266.558  Negative charged surface: 248.832  Volume: 293.125
  Hydrophobic surface: 334.08  Hydrophilic surface: 183.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.