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NCID-ZINC01627270

 MMsINC code: MMs02273511
Type: Neutral
Formula: C12H14Br2O
SMILES:   Brc1cc(Br)cc(C2CCCCC2)c1O
InChI:   InChI=1/C12H14Br2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h6-8,15H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.051 g/mol  logS: -5.83824  SlogP: 4.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163408  Sterimol/B1: 3.52972  Sterimol/B2: 3.76796  Sterimol/B3: 4.27482
  Sterimol/B4: 5.53698  Sterimol/L: 12.583 
 
 Surface and Volume Properties
  Accessible surface: 460.482  Positive charged surface: 216.461  Negative charged surface: 244.021  Volume: 244.75
  Hydrophobic surface: 425.383  Hydrophilic surface: 35.099
 
 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.