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APOLLO-ZINC00167257

 MMsINC code: MMs00048261
Type: Neutral
Formula: C8H7BrO2
SMILES:   Brc1ccc(cc1)C(=O)CO
InChI:   InChI=1/C8H7BrO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.046 g/mol  logS: -2.57764  SlogP: 1.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146405  Sterimol/B1: 2.3732  Sterimol/B2: 2.3759  Sterimol/B3: 2.53088
  Sterimol/B4: 5.22053  Sterimol/L: 12.4827 
 
 Surface and Volume Properties
  Accessible surface: 357.335  Positive charged surface: 157.543  Negative charged surface: 199.792  Volume: 162.75
  Hydrophobic surface: 267.375  Hydrophilic surface: 89.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.