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NCID-ZINC00393336

 MMsINC code: MMs02214883
Type: Neutral
Formula: C12H8Br2O
SMILES:   Brc1cc(Br)cc(-c2ccccc2)c1O
InChI:   InChI=1/C12H8Br2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.003 g/mol  logS: -5.63009  SlogP: 4.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602985  Sterimol/B1: 3.11734  Sterimol/B2: 3.12136  Sterimol/B3: 4.73957
  Sterimol/B4: 4.92923  Sterimol/L: 12.1537 
 
 Surface and Volume Properties
  Accessible surface: 448.633  Positive charged surface: 144.473  Negative charged surface: 299.374  Volume: 231.25
  Hydrophobic surface: 419.929  Hydrophilic surface: 28.704
 
 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.