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APOLLO-ZINC01571176

 MMsINC code: MMs00049484
Type: Neutral
Formula: C8H7BrO2
SMILES:   Brc1ccc(cc1C(O)=O)C
InChI:   InChI=1/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=35.8265 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: 0.0185918  Sterimol/B1: 2.16736  Sterimol/B2: 2.51219  Sterimol/B3: 2.54971
  Sterimol/B4: 5.84242  Sterimol/L: 9.98318 
 
 Surface and Volume Properties
  Accessible surface: 347.337  Positive charged surface: 159.395  Negative charged surface: 187.942  Volume: 159.375
  Hydrophobic surface: 266.691  Hydrophilic surface: 80.646
 
 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


MMs00049485
APOLLO-ZINC01571176