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MICROSOURCE-ZINC03197535

 MMsINC code: MMs02188012
Type: Neutral
Formula: C32H22O10
SMILES:   O1c2c(C(=O)C=C1c1ccc(OC)cc1)c(O)cc(O)c2-c1cc(ccc1OC)C=1Oc2c(
C(=O)C=1)c(O)cc(O)c2
InChI:   InChI=1/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.518 g/mol  logS: -8.79144  SlogP: 5.4256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276577  Sterimol/B1: 2.46895  Sterimol/B2: 5.28611  Sterimol/B3: 6.17796
  Sterimol/B4: 13.0474  Sterimol/L: 16.8409 
 
 Surface and Volume Properties
  Accessible surface: 843.106  Positive charged surface: 536.445  Negative charged surface: 306.387  Volume: 492.625
  Hydrophobic surface: 582.141  Hydrophilic surface: 260.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.