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ENAMINE-ZINC04485780

 MMsINC code: MMs01542144
Type: Tautomer
Formula: C19H16N2O3
SMILES:   O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C19H16N2O3/c1-13(21)17(11-20)18(22)12-24-19(23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17,21H,12H2,1H3/b21-13-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -5.19766  SlogP: 3.25895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288744  Sterimol/B1: 2.22271  Sterimol/B2: 2.89584  Sterimol/B3: 5.99677
  Sterimol/B4: 6.10836  Sterimol/L: 18.8176 
 
 Surface and Volume Properties
  Accessible surface: 591.796  Positive charged surface: 290.828  Negative charged surface: 289.773  Volume: 310.125
  Hydrophobic surface: 420.241  Hydrophilic surface: 171.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01542142
ENAMINE-ZINC04485780