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PUBCHEM-ZINC04521758

 MMsINC code: MMs03127922
Type: Neutral
Formula: C21H18N2O4
SMILES:   O1C=2C(=Nc3c1cc(N)c(-c1c(cc(O)cc1O)C)c3C)C(=CC(=O)C=2)C
InChI:   InChI=1/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -5.99203  SlogP: 3.84164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092403  Sterimol/B1: 2.23175  Sterimol/B2: 4.50309  Sterimol/B3: 5.0935
  Sterimol/B4: 6.68065  Sterimol/L: 17.3669 
 
 Surface and Volume Properties
  Accessible surface: 582.759  Positive charged surface: 354.452  Negative charged surface: 228.307  Volume: 333.125
  Hydrophobic surface: 392.525  Hydrophilic surface: 190.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.