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ENAMINE-ZINC06281673

 MMsINC code: MMs01660524
Type: Tautomer
Formula: C21H18N2O3
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1cc(ccc1C)C
InChI:   InChI=1/C21H18N2O3/c1-12-3-4-13(2)16(9-12)10-14-7-8-23-19(14)22-18-11-15(21(25)26)5-6-17(18)20(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.31677  SlogP: 3.97474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407622  Sterimol/B1: 2.26448  Sterimol/B2: 3.59772  Sterimol/B3: 4.69327
  Sterimol/B4: 6.73201  Sterimol/L: 17.72 
 
 Surface and Volume Properties
  Accessible surface: 596.467  Positive charged surface: 360.723  Negative charged surface: 235.744  Volume: 327.75
  Hydrophobic surface: 445.533  Hydrophilic surface: 150.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01660523
ENAMINE-ZINC06281673