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MICROSOURCE-ZINC03978499

 MMsINC code: MMs02189169
Type: Neutral
Formula: C25H28O6
SMILES:   O1c2cc(O)c(cc2CC(O)C1(C)C)C(=O)Cc1ccc2OC(C=Cc2c1OC)(C)C
InChI:   InChI=1/C25H28O6/c1-24(2)9-8-16-20(30-24)7-6-14(23(16)29-5)11-18(26)17-10-15-12-22(28)25(3,4)31-21(15)13-19(17)27/h6-10,13,22,27-28H,11-12H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -5.22674  SlogP: 4.08474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630352  Sterimol/B1: 3.61979  Sterimol/B2: 4.36356  Sterimol/B3: 5.02072
  Sterimol/B4: 5.02849  Sterimol/L: 20.3736 
 
 Surface and Volume Properties
  Accessible surface: 688.049  Positive charged surface: 478.281  Negative charged surface: 209.767  Volume: 405.5
  Hydrophobic surface: 495.938  Hydrophilic surface: 192.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.