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NCID-ZINC04721307

 MMsINC code: MMs02397039
Type: Neutral
Formula: C26H28O6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3/t21-,22+,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.504 g/mol  logS: -4.74411  SlogP: 2.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315927  Sterimol/B1: 2.31935  Sterimol/B2: 4.61781  Sterimol/B3: 6.79118
  Sterimol/B4: 9.50386  Sterimol/L: 14.1718 
 
 Surface and Volume Properties
  Accessible surface: 693.153  Positive charged surface: 468.709  Negative charged surface: 224.443  Volume: 418.375
  Hydrophobic surface: 575.328  Hydrophilic surface: 117.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.