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PUBCHEM-ZINC04565956

 MMsINC code: MMs03135087
Type: Neutral
Formula: C40H26O4
SMILES:   Oc1c(c2c(cc1-c1cc3c(cc(O)cc3)cc1)cccc2)-c1c2c(cc(-c3cc4c(cc(
O)cc4)cc3)c1O)cccc2
InChI:   InChI=1/C40H26O4/c41-31-15-13-23-17-29(11-9-25(23)19-31)35-21-27-5-1-3-7-33(27)37(39(35)43)38-34-8-4-2-6-28(34)22-36(40(38)44)30-12-10-26-20-32(42)16-14-24(26)18-30/h1-22,41-44H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.644 g/mol  logS: -14.7277  SlogP: 10.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127725  Sterimol/B1: 2.15785  Sterimol/B2: 2.32923  Sterimol/B3: 9.47422
  Sterimol/B4: 9.76832  Sterimol/L: 22.2561 
 
 Surface and Volume Properties
  Accessible surface: 877.482  Positive charged surface: 456.856  Negative charged surface: 380.78  Volume: 545.5
  Hydrophobic surface: 729.226  Hydrophilic surface: 148.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.