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PUBCHEM-ZINC05846330

 MMsINC code: MMs03413793
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cc5OCOc5c3)c4C)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H18N2O6/c1-3-22(27)14-5-16-19-12(7-24(16)20(25)13(14)8-28-21(22)26)10(2)11-4-17-18(30-9-29-17)6-15(11)23-19/h4-6,27H,3,7-9H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.84656  SlogP: 2.22952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275466  Sterimol/B1: 2.19406  Sterimol/B2: 2.42836  Sterimol/B3: 4.07158
  Sterimol/B4: 7.93717  Sterimol/L: 17.3666 
 
 Surface and Volume Properties
  Accessible surface: 610.25  Positive charged surface: 382.77  Negative charged surface: 222.046  Volume: 352
  Hydrophobic surface: 378.268  Hydrophilic surface: 231.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.