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ENAMINE-ZINC05128122

 MMsINC code: MMs01591009
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1ccccc1\C=C\C(=O)c1ccc(O)cc1
InChI:   InChI=1/C15H11BrO2/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10,17H/b10-7+

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Potential Energy
Epot(MMFF94)=74.6538 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: 0.00154902  Sterimol/B1: 2.18837  Sterimol/B2: 2.2603  Sterimol/B3: 2.56411
  Sterimol/B4: 6.82996  Sterimol/L: 15.2531 
 
 Surface and Volume Properties
  Accessible surface: 491.135  Positive charged surface: 202.081  Negative charged surface: 289.054  Volume: 252.875
  Hydrophobic surface: 405.066  Hydrophilic surface: 86.069
 
 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.