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PUBCHEM-ZINC04100799

 MMsINC code: MMs03091595
Type: Neutral
Formula: C34H36O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCc2ccccc2)C(O)C(O)C1OCc1ccccc1
InChI:   InChI=1/C34H36O6/c35-29-30(36)32(38-22-26-15-7-2-8-16-26)34(40-24-28-19-11-4-12-20-28)33(39-23-27-17-9-3-10-18-27)31(29)37-21-25-13-5-1-6-14-25/h1-20,29-36H,21-24H2/t29-,30+,31-,32+,33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.656 g/mol  logS: -6.97646  SlogP: 6.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305261  Sterimol/B1: 3.89542  Sterimol/B2: 5.0389  Sterimol/B3: 7.63033
  Sterimol/B4: 8.18841  Sterimol/L: 18.1878 
 
 Surface and Volume Properties
  Accessible surface: 826.065  Positive charged surface: 546.135  Negative charged surface: 279.93  Volume: 542
  Hydrophobic surface: 757.444  Hydrophilic surface: 68.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.