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NCID-ZINC03951623

 MMsINC code: MMs02382051
Type: Neutral
Formula: C26H26O6
SMILES:   O1c2c(C3(O)C1(C(CC3O)c1ccccc1)c1ccc(OC)cc1)c(OC)cc(OC)c2
InChI:   InChI=1/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.488 g/mol  logS: -5.12616  SlogP: 4.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194129  Sterimol/B1: 2.37693  Sterimol/B2: 4.49466  Sterimol/B3: 5.28572
  Sterimol/B4: 9.7515  Sterimol/L: 16.2992 
 
 Surface and Volume Properties
  Accessible surface: 664.156  Positive charged surface: 507.214  Negative charged surface: 156.941  Volume: 407.875
  Hydrophobic surface: 583.304  Hydrophilic surface: 80.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.