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ENAMINE-ZINC05844149

 MMsINC code: MMs01642363
Type: Tautomer
Formula: C20H16N2O3
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1cc(ccc1)C
InChI:   InChI=1/C20H16N2O3/c1-12-3-2-4-13(9-12)10-14-7-8-22-18(14)21-17-11-15(20(24)25)5-6-16(17)19(22)23/h2-6,9-11H,7-8H2,1H3,(H,24,25)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -4.84285  SlogP: 3.66632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231878  Sterimol/B1: 2.37344  Sterimol/B2: 2.9788  Sterimol/B3: 3.93646
  Sterimol/B4: 7.25475  Sterimol/L: 17.7942 
 
 Surface and Volume Properties
  Accessible surface: 577.894  Positive charged surface: 343.871  Negative charged surface: 234.023  Volume: 310.5
  Hydrophobic surface: 426.437  Hydrophilic surface: 151.457
 
 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:


MMs01642362
ENAMINE-ZINC05844149