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PUBCHEM-ZINC04100833

 MMsINC code: MMs03091616
Type: Neutral
Formula: C29H36O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCC=C)C(O)C(OCC=C)C1OCC=C
InChI:   InChI=1/C29H36O6/c1-4-17-31-25-24(30)26(32-18-5-2)28(34-20-22-13-9-7-10-14-22)29(27(25)33-19-6-3)35-21-23-15-11-8-12-16-23/h4-16,24-30H,1-3,17-21H2/t24-,25-,26-,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.601 g/mol  logS: -5.27453  SlogP: 4.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378823  Sterimol/B1: 3.06897  Sterimol/B2: 4.18134  Sterimol/B3: 8.89737
  Sterimol/B4: 9.43554  Sterimol/L: 18.2821 
 
 Surface and Volume Properties
  Accessible surface: 812.095  Positive charged surface: 508.366  Negative charged surface: 303.729  Volume: 494
  Hydrophobic surface: 619.661  Hydrophilic surface: 192.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.