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IBS-ZINC05345629

 MMsINC code: MMs01941376
Type: Neutral
Formula: C17H15FN2O2
SMILES:   Fc1ccc(NC(=O)c2[nH]c3c(cc(OC)cc3)c2C)cc1
InChI:   InChI=1/C17H15FN2O2/c1-10-14-9-13(22-2)7-8-15(14)20-16(10)17(21)19-12-5-3-11(18)4-6-12/h3-9,20H,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.317 g/mol  logS: -4.30352  SlogP: 3.87632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123917  Sterimol/B1: 1.98543  Sterimol/B2: 2.30459  Sterimol/B3: 2.98037
  Sterimol/B4: 6.84813  Sterimol/L: 18.596 
 
 Surface and Volume Properties
  Accessible surface: 532.377  Positive charged surface: 316.53  Negative charged surface: 210.445  Volume: 277.125
  Hydrophobic surface: 467.706  Hydrophilic surface: 64.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.