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MICROSOURCE-ZINC03197516

 MMsINC code: MMs02188000
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.108 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: 0.0483581  Sterimol/B1: 2.44963  Sterimol/B2: 3.65115  Sterimol/B3: 4.66845
  Sterimol/B4: 5.04446  Sterimol/L: 20.7265 
 
 Surface and Volume Properties
  Accessible surface: 696.69  Positive charged surface: 469.301  Negative charged surface: 227.389  Volume: 412
  Hydrophobic surface: 532.692  Hydrophilic surface: 163.998
 
 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.