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PUBCHEM-ZINC06796431

 MMsINC code: MMs03863639
Type: Neutral
Formula: C21H18N2O4
SMILES:   O1C(=O)C(/C(=N\NC(=O)c2ccc(cc2)-c2ccccc2)/C)=C(O)C=C1C
InChI:   InChI=1/C21H18N2O4/c1-13-12-18(24)19(21(26)27-13)14(2)22-23-20(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-12,24H,1-2H3,(H,23,25)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -6.14823  SlogP: 3.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234855  Sterimol/B1: 3.8197  Sterimol/B2: 3.88134  Sterimol/B3: 4.55522
  Sterimol/B4: 4.72029  Sterimol/L: 21.6044 
 
 Surface and Volume Properties
  Accessible surface: 649.646  Positive charged surface: 329.033  Negative charged surface: 310.041  Volume: 342.75
  Hydrophobic surface: 496.743  Hydrophilic surface: 152.903
 
 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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Ions/Tautomers related molecules: no related molecules available.