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PUBCHEM-ZINC04100808

 MMsINC code: MMs03091602
Type: Neutral
Formula: C30H34O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCC=C)C(O)C(O)C1OCc1ccccc1
InChI:   InChI=1/C30H34O6/c1-2-18-33-27-25(31)26(32)28(34-19-22-12-6-3-7-13-22)30(36-21-24-16-10-5-11-17-24)29(27)35-20-23-14-8-4-9-15-23/h2-17,25-32H,1,18-21H2/t25-,26-,27-,28-,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.596 g/mol  logS: -5.70479  SlogP: 4.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237942  Sterimol/B1: 2.097  Sterimol/B2: 3.67158  Sterimol/B3: 7.41769
  Sterimol/B4: 10.6421  Sterimol/L: 18.0766 
 
 Surface and Volume Properties
  Accessible surface: 836.844  Positive charged surface: 517.788  Negative charged surface: 319.056  Volume: 492.75
  Hydrophobic surface: 696.441  Hydrophilic surface: 140.403
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.