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ENAMINE-ZINC02639898

 MMsINC code: MMs01268408
Type: Tautomer
Formula: C19H16N2O3
SMILES:   OC(=O)c1ccc(cc1)\C=C(/C(=O)Nc1cc(ccc1C)C)\C#N
InChI:   InChI=1/C19H16N2O3/c1-12-3-4-13(2)17(9-12)21-18(22)16(11-20)10-14-5-7-15(8-6-14)19(23)24/h3-10H,1-2H3,(H,21,22)(H,23,24)/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -4.85144  SlogP: 3.54732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997529  Sterimol/B1: 2.07638  Sterimol/B2: 2.59964  Sterimol/B3: 2.88046
  Sterimol/B4: 7.56784  Sterimol/L: 18.217 
 
 Surface and Volume Properties
  Accessible surface: 576.233  Positive charged surface: 314.992  Negative charged surface: 261.241  Volume: 308.75
  Hydrophobic surface: 399.869  Hydrophilic surface: 176.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01268407
ENAMINE-ZINC02639898