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APOLLO-ZINC00391762

 MMsINC code: MMs00048760
Type: Neutral
Formula: C10H11BrO4
SMILES:   Brc1cc(OC)c(OC)cc1CC(O)=O
InChI:   InChI=1/C10H11BrO4/c1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2/h3,5H,4H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.098 g/mol  logS: -2.6069  SlogP: 2.09337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795683  Sterimol/B1: 2.36676  Sterimol/B2: 3.06325  Sterimol/B3: 3.21687
  Sterimol/B4: 8.62462  Sterimol/L: 12.6187 
 
 Surface and Volume Properties
  Accessible surface: 435.818  Positive charged surface: 277.747  Negative charged surface: 158.071  Volume: 212.25
  Hydrophobic surface: 332.116  Hydrophilic surface: 103.702
 
 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


MMs00048761
APOLLO-ZINC00391762