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PUBCHEM-ZINC02844677

 MMsINC code: MMs02936263
Type: Neutral
Formula: C18H13FN2O4
SMILES:   Fc1ccc(cc1)COc1cc(ccc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C18H13FN2O4/c19-13-6-4-11(5-7-13)10-25-14-3-1-2-12(8-14)9-15-16(22)20-18(24)21-17(15)23/h1-9H,10H2,(H2,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.31 g/mol  logS: -4.92436  SlogP: 2.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692184  Sterimol/B1: 2.47284  Sterimol/B2: 2.77572  Sterimol/B3: 4.48099
  Sterimol/B4: 8.91079  Sterimol/L: 15.6847 
 
 Surface and Volume Properties
  Accessible surface: 562.298  Positive charged surface: 298.422  Negative charged surface: 263.875  Volume: 292.625
  Hydrophobic surface: 372.934  Hydrophilic surface: 189.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.