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PUBCHEM-ZINC01420774

 MMsINC code: MMs02804453
Type: Neutral
Formula: C8H8Br2O
SMILES:   BrCc1cc(cc(O)c1)CBr
InChI:   InChI=1/C8H8Br2O/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3,11H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.959 g/mol  logS: -3.15711  SlogP: 3.7148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101138  Sterimol/B1: 2.63859  Sterimol/B2: 3.74104  Sterimol/B3: 3.79554
  Sterimol/B4: 5.89519  Sterimol/L: 10.7457 
 
 Surface and Volume Properties
  Accessible surface: 396.85  Positive charged surface: 159.718  Negative charged surface: 237.133  Volume: 188.25
  Hydrophobic surface: 147.685  Hydrophilic surface: 249.165
 
 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.