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CHEMBRIDGE-ZINC01769146

MMsINC code: MMs00695820

Type: Neutral
Formula: C23H17BrO4
SMILES:   Brc1ccc(cc1)COc1cc2OC=C(c3ccccc3OC)C(=O)c2cc1
InChI:   InChI=1/C23H17BrO4/c1-26-21-5-3-2-4-18(21)20-14-28-22-12-17(10-11-19(22)23(20)25)27-13-15-6-8-16(24)9-7-15/h2-12,14H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.289 g/mol  logS: -7.21833  SlogP: 5.9193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034479  Sterimol/B1: 2.35192  Sterimol/B2: 3.13477  Sterimol/B3: 4.13942
  Sterimol/B4: 7.18062  Sterimol/L: 22.0394 
 
 Surface and Volume Properties
  Accessible surface: 672.888  Positive charged surface: 348.026  Negative charged surface: 324.862  Volume: 372.875
  Hydrophobic surface: 634.737  Hydrophilic surface: 38.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.