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CHEMDIV-ZINC06836989

 MMsINC code: MMs01045217
Type: Neutral
Formula: C17H14N2O3
SMILES:   o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C17H14N2O3/c1-11(20)12-6-8-13(9-7-12)18-17(21)10-15-14-4-2-3-5-16(14)22-19-15/h2-9H,10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -4.37456  SlogP: 3.21157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866963  Sterimol/B1: 2.87744  Sterimol/B2: 3.57673  Sterimol/B3: 4.22658
  Sterimol/B4: 5.50942  Sterimol/L: 16.8484 
 
 Surface and Volume Properties
  Accessible surface: 543.783  Positive charged surface: 292.689  Negative charged surface: 246.803  Volume: 276.25
  Hydrophobic surface: 436.728  Hydrophilic surface: 107.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.