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CHEMBRIDGE-ZINC03106041

 MMsINC code: MMs00752331
Type: Neutral
Formula: C16H16Br2O2
SMILES:   Brc1ccccc1OCCCCOc1ccccc1Br
InChI:   InChI=1/C16H16Br2O2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-4,7-10H,5-6,11-12H2

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Potential Energy
Epot(MMFF94)=66.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.11 g/mol  logS: -5.8643  SlogP: 5.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007884  Sterimol/B1: 2.3743  Sterimol/B2: 2.37777  Sterimol/B3: 3.97611
  Sterimol/B4: 6.73684  Sterimol/L: 18.7171 
 
 Surface and Volume Properties
  Accessible surface: 599.905  Positive charged surface: 278.858  Negative charged surface: 321.047  Volume: 308.25
  Hydrophobic surface: 598.343  Hydrophilic surface: 1.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.