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APOLLO-ZINC00054688

 MMsINC code: MMs00042219
Type: Neutral
Formula: C7H7BrO
SMILES:   Brc1cc(C)c(O)cc1
InChI:   InChI=1/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.036 g/mol  logS: -2.27379  SlogP: 2.46312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389225  Sterimol/B1: 2.16139  Sterimol/B2: 2.50739  Sterimol/B3: 3.60589
  Sterimol/B4: 4.69126  Sterimol/L: 9.3754 
 
 Surface and Volume Properties
  Accessible surface: 325.457  Positive charged surface: 143.439  Negative charged surface: 182.018  Volume: 143.25
  Hydrophobic surface: 281.389  Hydrophilic surface: 44.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.