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CHEMBRIDGE-ZINC00948973

 MMsINC code: MMs00647397
Type: Neutral
Formula: C27H24O6
SMILES:   O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(C(OCc1ccccc1)=O)C)cc2
InChI:   InChI=1/C27H24O6/c1-17-9-10-18(2)23(13-17)33-25-16-30-24-14-21(11-12-22(24)26(25)28)32-19(3)27(29)31-15-20-7-5-4-6-8-20/h4-14,16,19H,15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.483 g/mol  logS: -7.48858  SlogP: 5.57604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633025  Sterimol/B1: 2.19346  Sterimol/B2: 2.8904  Sterimol/B3: 6.94286
  Sterimol/B4: 8.88299  Sterimol/L: 20.4301 
 
 Surface and Volume Properties
  Accessible surface: 778.417  Positive charged surface: 439.599  Negative charged surface: 338.818  Volume: 424.5
  Hydrophobic surface: 672.777  Hydrophilic surface: 105.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.