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PUBCHEM-ZINC04100805

 MMsINC code: MMs03091599
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.574 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: 0.387039  Sterimol/B1: 3.11287  Sterimol/B2: 3.63827  Sterimol/B3: 7.34
  Sterimol/B4: 9.93783  Sterimol/L: 17.0631 
 
 Surface and Volume Properties
  Accessible surface: 762.511  Positive charged surface: 514.298  Negative charged surface: 248.213  Volume: 494.125
  Hydrophobic surface: 639.403  Hydrophilic surface: 123.108
 
 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.