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PUBCHEM-ZINC05963283

 MMsINC code: MMs03463654
Type: Neutral
Formula: C23H26O6
SMILES:   O1c2c(CC1C(C)C)c1OC3C(c4cc(OC)c(OC)cc4OC3)C(O)c1cc2
InChI:   InChI=1/C23H26O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-22,24H,8,10H2,1-4H3/t16-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.455 g/mol  logS: -4.32403  SlogP: 3.72937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233158  Sterimol/B1: 3.92668  Sterimol/B2: 4.67488  Sterimol/B3: 7.08177
  Sterimol/B4: 7.30328  Sterimol/L: 14.7955 
 
 Surface and Volume Properties
  Accessible surface: 644.611  Positive charged surface: 503.348  Negative charged surface: 141.264  Volume: 374.625
  Hydrophobic surface: 528.056  Hydrophilic surface: 116.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.