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MICROSOURCE-ZINC03197514

 MMsINC code: MMs02187999
Type: Neutral
Formula: C26H26O6
SMILES:   O1c2c(CC(O)C1(C)C)cc1c(OC=C(c3ccc4OC(C=Cc4c3OC)(C)C)C1=O)c2
InChI:   InChI=1/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.488 g/mol  logS: -6.32881  SlogP: 4.56997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668691  Sterimol/B1: 2.21795  Sterimol/B2: 3.77527  Sterimol/B3: 4.89799
  Sterimol/B4: 6.27697  Sterimol/L: 20.5072 
 
 Surface and Volume Properties
  Accessible surface: 697.243  Positive charged surface: 465.977  Negative charged surface: 231.266  Volume: 412.75
  Hydrophobic surface: 535.41  Hydrophilic surface: 161.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.