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PUBCHEM-ZINC05924115

 MMsINC code: MMs03445452
Type: Neutral
Formula: C21H16N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4C(O)=O)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H16N2O6/c1-2-21(28)13-7-15-17-11(8-23(15)18(24)12(13)9-29-20(21)27)16(19(25)26)10-5-3-4-6-14(10)22-17/h3-7,28H,2,8-9H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -4.38694  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320704  Sterimol/B1: 2.47239  Sterimol/B2: 3.32193  Sterimol/B3: 4.00526
  Sterimol/B4: 7.49122  Sterimol/L: 16.0476 
 
 Surface and Volume Properties
  Accessible surface: 593.537  Positive charged surface: 334.292  Negative charged surface: 254.061  Volume: 337.625
  Hydrophobic surface: 332.977  Hydrophilic surface: 260.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03445453
PUBCHEM-ZINC05924115