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ACROSORGANICS-ZINC00153529

 MMsINC code: MMs00004732
Type: Neutral
Formula: C11H11BrO4
SMILES:   Brc1cc(OC)c(OC)cc1\C=C\C(O)=O
InChI:   InChI=1/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.109 g/mol  logS: -3.05125  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128519  Sterimol/B1: 2.37381  Sterimol/B2: 2.38311  Sterimol/B3: 2.49992
  Sterimol/B4: 8.96807  Sterimol/L: 14.3555 
 
 Surface and Volume Properties
  Accessible surface: 463.757  Positive charged surface: 264.658  Negative charged surface: 199.099  Volume: 225
  Hydrophobic surface: 343.096  Hydrophilic surface: 120.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00004733
ACROSORGANICS-ZINC00153529