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CHEMBRIDGE-ZINC00946453

MMsINC code: MMs00647038

Type: Neutral
Formula: C17H13BrO4
SMILES:   Brc1ccccc1OC1=COc2c(ccc(OCC)c2)C1=O
InChI:   InChI=1/C17H13BrO4/c1-2-20-11-7-8-12-15(9-11)21-10-16(17(12)19)22-14-6-4-3-5-13(14)18/h3-10H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.191 g/mol  logS: -5.76851  SlogP: 4.3433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436134  Sterimol/B1: 2.54035  Sterimol/B2: 3.74817  Sterimol/B3: 4.84191
  Sterimol/B4: 5.74355  Sterimol/L: 17.7328 
 
 Surface and Volume Properties
  Accessible surface: 554.826  Positive charged surface: 276.605  Negative charged surface: 278.222  Volume: 293.75
  Hydrophobic surface: 485.485  Hydrophilic surface: 69.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.