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ENAMINE-ZINC05156262

 MMsINC code: MMs01593161
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1ccccc1\C=C\C(=O)c1cc(O)ccc1
InChI:   InChI=1/C15H11BrO2/c16-14-7-2-1-4-11(14)8-9-15(18)12-5-3-6-13(17)10-12/h1-10,17H/b9-8+

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Potential Energy
Epot(MMFF94)=72.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.155 g/mol  logS: -4.69195  SlogP: 4.0508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00157594  Sterimol/B1: 2.10058  Sterimol/B2: 2.24221  Sterimol/B3: 2.70069
  Sterimol/B4: 6.83228  Sterimol/L: 15.2359 
 
 Surface and Volume Properties
  Accessible surface: 492.349  Positive charged surface: 201.316  Negative charged surface: 291.033  Volume: 252
  Hydrophobic surface: 406.416  Hydrophilic surface: 85.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.