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NCID-ZINC05839613

 MMsINC code: MMs02505321
Type: Neutral
Formula: C33H30O6
SMILES:   O1c2c(cc(O)cc2-c2cc(ccc2O)CC=C)C(CO)C1c1cc(-c2cc(ccc2O)CC=C)
c(O)cc1
InChI:   InChI=1/C33H30O6/c1-3-5-19-7-10-29(36)23(13-19)25-15-21(9-12-31(25)38)32-28(18-34)27-17-22(35)16-26(33(27)39-32)24-14-20(6-4-2)8-11-30(24)37/h3-4,7-17,28,32,34-38H,1-2,5-6,18H2/t28-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.597 g/mol  logS: -9.40723  SlogP: 6.60504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106596  Sterimol/B1: 3.85321  Sterimol/B2: 4.4508  Sterimol/B3: 6.77998
  Sterimol/B4: 7.79092  Sterimol/L: 20.2019 
 
 Surface and Volume Properties
  Accessible surface: 853.223  Positive charged surface: 554.159  Negative charged surface: 295.977  Volume: 506
  Hydrophobic surface: 556.63  Hydrophilic surface: 296.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.