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PUBCHEM-ZINC03874252

 MMsINC code: MMs03082212
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)=386.395 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: 0.300804  Sterimol/B1: 2.38538  Sterimol/B2: 2.89363  Sterimol/B3: 7.17583
  Sterimol/B4: 11.8605  Sterimol/L: 14.8462 
 
 Surface and Volume Properties
  Accessible surface: 702.667  Positive charged surface: 536.054  Negative charged surface: 166.613  Volume: 443
  Hydrophobic surface: 614.413  Hydrophilic surface: 88.254
 
 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.