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PUBCHEM-ZINC05956157

 MMsINC code: MMs03459512
Type: Neutral
Formula: C8H8Br2O
SMILES:   Brc1cc(cc(Br)c1O)CC
InChI:   InChI=1/C8H8Br2O/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,11H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.959 g/mol  logS: -4.19285  SlogP: 3.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801973  Sterimol/B1: 2.06337  Sterimol/B2: 3.3709  Sterimol/B3: 5.00555
  Sterimol/B4: 5.00651  Sterimol/L: 10.7338 
 
 Surface and Volume Properties
  Accessible surface: 389.566  Positive charged surface: 147.626  Negative charged surface: 241.94  Volume: 187
  Hydrophobic surface: 331.063  Hydrophilic surface: 58.503
 
 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.