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PUBCHEM-ZINC06791926

 MMsINC code: MMs03860363
Type: Neutral
Formula: C20H18N2O4
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1/C(=N\c1cc(ccc1)C(O)=O)/C)CC
InChI:   InChI=1/C20H18N2O4/c1-3-22-16-10-5-4-9-15(16)18(23)17(19(22)24)12(2)21-14-8-6-7-13(11-14)20(25)26/h4-11,24H,3H2,1-2H3,(H,25,26)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.56544  SlogP: 3.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523534  Sterimol/B1: 2.43357  Sterimol/B2: 2.46854  Sterimol/B3: 4.59323
  Sterimol/B4: 7.93925  Sterimol/L: 17.487 
 
 Surface and Volume Properties
  Accessible surface: 591.083  Positive charged surface: 348.656  Negative charged surface: 242.427  Volume: 328.75
  Hydrophobic surface: 399.069  Hydrophilic surface: 192.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03860364
PUBCHEM-ZINC06791926