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PUBCHEM-ZINC02002585

 MMsINC code: MMs02844366
Type: Neutral
Formula: C7H7BrO
SMILES:   BrCc1ccc(O)cc1
InChI:   InChI=1/C7H7BrO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.036 g/mol  logS: -2.09002  SlogP: 2.5535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060831  Sterimol/B1: 2.2379  Sterimol/B2: 2.42386  Sterimol/B3: 3.74283
  Sterimol/B4: 4.82083  Sterimol/L: 10.3825 
 
 Surface and Volume Properties
  Accessible surface: 328.142  Positive charged surface: 153.853  Negative charged surface: 174.289  Volume: 144.125
  Hydrophobic surface: 177.299  Hydrophilic surface: 150.843
 
 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.