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ALFAAESAR-ZINC01764708

 MMsINC code: MMs00022161
Type: Neutral
Formula: C8H7BrO2
SMILES:   Brc1cc(C)c(cc1)C(O)=O
InChI:   InChI=1/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.046 g/mol  logS: -2.91859  SlogP: 2.45572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228656  Sterimol/B1: 2.18312  Sterimol/B2: 2.3148  Sterimol/B3: 2.50607
  Sterimol/B4: 6.11142  Sterimol/L: 11.1282 
 
 Surface and Volume Properties
  Accessible surface: 348.24  Positive charged surface: 150.083  Negative charged surface: 198.157  Volume: 160.625
  Hydrophobic surface: 263.014  Hydrophilic surface: 85.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00022162
ALFAAESAR-ZINC01764708