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ENAMINE-ZINC05101757

 MMsINC code: MMs01585568
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1
InChI:   InChI=1/C15H11BrO2/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,17H/b10-3+

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Potential Energy
Epot(MMFF94)=67.0038 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: 0.00151831  Sterimol/B1: 2.1333  Sterimol/B2: 2.25009  Sterimol/B3: 3.13636
  Sterimol/B4: 5.34085  Sterimol/L: 16.5382 
 
 Surface and Volume Properties
  Accessible surface: 498.577  Positive charged surface: 201.378  Negative charged surface: 297.198  Volume: 252.5
  Hydrophobic surface: 412.984  Hydrophilic surface: 85.593
 
 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.