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CHEMBRIDGE-ZINC00302181

 MMsINC code: MMs00604159
Type: Neutral
Formula: C15H13BrO4
SMILES:   Brc1ccc(OCC(Oc2ccc(OC)cc2)=O)cc1
InChI:   InChI=1/C15H13BrO4/c1-18-12-6-8-14(9-7-12)20-15(17)10-19-13-4-2-11(16)3-5-13/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.169 g/mol  logS: -4.71653  SlogP: 3.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351489  Sterimol/B1: 2.48094  Sterimol/B2: 3.54843  Sterimol/B3: 3.64178
  Sterimol/B4: 4.16681  Sterimol/L: 19.871 
 
 Surface and Volume Properties
  Accessible surface: 553.831  Positive charged surface: 289.066  Negative charged surface: 264.765  Volume: 274.25
  Hydrophobic surface: 498.325  Hydrophilic surface: 55.506
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.