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PUBCHEM-ZINC03871634

 MMsINC code: MMs03080579
Type: Neutral
Formula: C28H22O7
SMILES:   O1c2cc(O)cc3c2C(c2c(C(C3O)c3ccc(O)cc3)c(O)cc(O)c2)C1c1ccc(O)
cc1
InChI:   InChI=1/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.477 g/mol  logS: -4.81709  SlogP: 4.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241552  Sterimol/B1: 3.18315  Sterimol/B2: 5.72845  Sterimol/B3: 6.41512
  Sterimol/B4: 6.79027  Sterimol/L: 14.7885 
 
 Surface and Volume Properties
  Accessible surface: 651.461  Positive charged surface: 424.914  Negative charged surface: 226.547  Volume: 413.875
  Hydrophobic surface: 379.117  Hydrophilic surface: 272.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.