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CHEMBRIDGE-ZINC02984229

 MMsINC code: MMs00745445
Type: Neutral
Formula: C16H17BrO3
SMILES:   Brc1cc(OCCOc2cc(OCC)ccc2)ccc1
InChI:   InChI=1/C16H17BrO3/c1-2-18-15-7-4-8-16(12-15)20-10-9-19-14-6-3-5-13(17)11-14/h3-8,11-12H,2,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=69.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.213 g/mol  logS: -4.74796  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342657  Sterimol/B1: 2.35022  Sterimol/B2: 3.81017  Sterimol/B3: 3.82146
  Sterimol/B4: 6.5458  Sterimol/L: 18.6271 
 
 Surface and Volume Properties
  Accessible surface: 582.53  Positive charged surface: 325.073  Negative charged surface: 257.458  Volume: 292.625
  Hydrophobic surface: 542.42  Hydrophilic surface: 40.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.