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ENAMINE-ZINC03298740

 MMsINC code: MMs01357342
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H14N2O3/c1-22-14-7-8-16(20)15(9-14)17(21)12-10-18-19(11-12)13-5-3-2-4-6-13/h2-11,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -3.30003  SlogP: 2.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620441  Sterimol/B1: 2.51796  Sterimol/B2: 2.61795  Sterimol/B3: 5.02038
  Sterimol/B4: 5.13625  Sterimol/L: 17.6778 
 
 Surface and Volume Properties
  Accessible surface: 542.01  Positive charged surface: 311.833  Negative charged surface: 230.177  Volume: 278
  Hydrophobic surface: 426.408  Hydrophilic surface: 115.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.