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CHEMBRIDGE-ZINC01769982

 MMsINC code: MMs00695845
Type: Neutral
Formula: C27H24O6
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(CC)C(OCc1ccccc1)=O)cc2
InChI:   InChI=1/C27H24O6/c1-3-23(27(29)31-16-19-9-5-4-6-10-19)32-21-12-13-22-24(15-21)30-17-25(26(22)28)33-20-11-7-8-18(2)14-20/h4-15,17,23H,3,16H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.483 g/mol  logS: -7.52988  SlogP: 5.65772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584865  Sterimol/B1: 2.53486  Sterimol/B2: 4.08203  Sterimol/B3: 5.91232
  Sterimol/B4: 7.85677  Sterimol/L: 19.9842 
 
 Surface and Volume Properties
  Accessible surface: 771.038  Positive charged surface: 437.935  Negative charged surface: 333.102  Volume: 424.5
  Hydrophobic surface: 663.876  Hydrophilic surface: 107.162
 
 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.