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PUBCHEM-ZINC02173106

 MMsINC code: MMs02880966
Type: Ionized
Formula: C10H8BrO2-
SMILES:   BrC/C(=C/c1ccccc1)/C(=O)[O-]
InChI:   InChI=1/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)/p-1/b9-6-

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Potential Energy
Epot(MMFF94)=25.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.076 g/mol  logS: -3.22367  SlogP: 1.2148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104605  Sterimol/B1: 3.73839  Sterimol/B2: 3.86447  Sterimol/B3: 4.01283
  Sterimol/B4: 4.11824  Sterimol/L: 12.1166 
 
 Surface and Volume Properties
  Accessible surface: 398.644  Positive charged surface: 163.946  Negative charged surface: 234.698  Volume: 189.875
  Hydrophobic surface: 232.225  Hydrophilic surface: 166.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02880965
PUBCHEM-ZINC02173106