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PUBCHEM-ZINC06060023

 MMsINC code: MMs03517899
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1ccccc1\C=C(/C(O)=O)\c1ccccc1
InChI:   InChI=1/C15H11BrO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,(H,17,18)/b13-10+

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Potential Energy
Epot(MMFF94)=68.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.155 g/mol  logS: -4.72798  SlogP: 4.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199691  Sterimol/B1: 2.53816  Sterimol/B2: 3.36364  Sterimol/B3: 3.80041
  Sterimol/B4: 8.0047  Sterimol/L: 11.4707 
 
 Surface and Volume Properties
  Accessible surface: 459.43  Positive charged surface: 217.562  Negative charged surface: 241.868  Volume: 250.125
  Hydrophobic surface: 369.071  Hydrophilic surface: 90.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03517900
PUBCHEM-ZINC06060023