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PUBCHEM-ZINC03874250

 MMsINC code: MMs03082210
Type: Neutral
Formula: C28H28O8
SMILES:   O1c2c(C3(O)C1(C(C(C(OC)=O)C3O)c1ccccc1)c1ccc(OC)cc1)c(OC)cc(
OC)c2
InChI:   InChI=1/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23+,25-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.524 g/mol  logS: -5.08904  SlogP: 3.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307188  Sterimol/B1: 2.51644  Sterimol/B2: 4.57935  Sterimol/B3: 5.02324
  Sterimol/B4: 12.9749  Sterimol/L: 14.8181 
 
 Surface and Volume Properties
  Accessible surface: 727.868  Positive charged surface: 571.52  Negative charged surface: 156.348  Volume: 453
  Hydrophobic surface: 641.675  Hydrophilic surface: 86.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.