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ALFAAESAR-ZINC02163687

 MMsINC code: MMs00022639
Type: Ionized
Formula: C9H8BrO2-
SMILES:   BrC(C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H9BrO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.065 g/mol  logS: -3.00903  SlogP: 1.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684832  Sterimol/B1: 2.53604  Sterimol/B2: 3.25425  Sterimol/B3: 4.28368
  Sterimol/B4: 4.91308  Sterimol/L: 11.7068 
 
 Surface and Volume Properties
  Accessible surface: 374.789  Positive charged surface: 148.204  Negative charged surface: 226.585  Volume: 178.25
  Hydrophobic surface: 184.811  Hydrophilic surface: 189.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00022638
ALFAAESAR-ZINC02163687