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ENAMINE-ZINC01805884

 MMsINC code: MMs01244720
Type: Neutral
Formula: C24H19NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H19NO4/c1-15-3-12-22-20(13-15)21(25-18-8-4-17(5-9-18)24(26)27)14-23(29-22)16-6-10-19(28-2)11-7-16/h3-14H,1-2H3,(H,26,27)/b25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -6.96082  SlogP: 5.25612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253796  Sterimol/B1: 2.91044  Sterimol/B2: 3.05094  Sterimol/B3: 6.45107
  Sterimol/B4: 7.96586  Sterimol/L: 17.0811 
 
 Surface and Volume Properties
  Accessible surface: 656.512  Positive charged surface: 398.724  Negative charged surface: 257.788  Volume: 369
  Hydrophobic surface: 539.663  Hydrophilic surface: 116.849
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01244721
ENAMINE-ZINC01805884