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CHEMBRIDGE-ZINC02985113

 MMsINC code: MMs00745756
Type: Neutral
Formula: C16H17BrO3
SMILES:   Brc1ccc(OCCOc2cc(OCC)ccc2)cc1
InChI:   InChI=1/C16H17BrO3/c1-2-18-15-4-3-5-16(12-15)20-11-10-19-14-8-6-13(17)7-9-14/h3-9,12H,2,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=70.7184 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: 0.0314433  Sterimol/B1: 2.33834  Sterimol/B2: 2.67882  Sterimol/B3: 3.75466
  Sterimol/B4: 6.59723  Sterimol/L: 19.7059 
 
 Surface and Volume Properties
  Accessible surface: 583.368  Positive charged surface: 324.553  Negative charged surface: 258.815  Volume: 293.625
  Hydrophobic surface: 542.473  Hydrophilic surface: 40.895
 
 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.