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PUBCHEM-ZINC04214953

 MMsINC code: MMs03102072
Type: Neutral
Formula: C28H22O6
SMILES:   O1c2cc(ccc2OC1(c1ccccc1)c1ccccc1)C1Oc2c(CC1O)c(O)cc(O)c2
InChI:   InChI=1/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2/t23-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.478 g/mol  logS: -6.30195  SlogP: 5.21437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709745  Sterimol/B1: 2.63305  Sterimol/B2: 4.50084  Sterimol/B3: 4.64181
  Sterimol/B4: 8.77319  Sterimol/L: 19.4661 
 
 Surface and Volume Properties
  Accessible surface: 729.622  Positive charged surface: 440.945  Negative charged surface: 288.677  Volume: 419.625
  Hydrophobic surface: 585.283  Hydrophilic surface: 144.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.