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NCID-ZINC01765307

 MMsINC code: MMs02369428
Type: Ionized
Formula: C7H11BrFO2-
SMILES:   BrC(C(F)CCCC)C(=O)[O-]
InChI:   InChI=1/C7H12BrFO2/c1-2-3-4-5(9)6(8)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=13.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.065 g/mol  logS: -2.82347  SlogP: 1.8679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760437  Sterimol/B1: 2.66132  Sterimol/B2: 2.89848  Sterimol/B3: 3.45736
  Sterimol/B4: 4.23539  Sterimol/L: 12.6817 
 
 Surface and Volume Properties
  Accessible surface: 382.834  Positive charged surface: 181.223  Negative charged surface: 201.611  Volume: 172.5
  Hydrophobic surface: 177.872  Hydrophilic surface: 204.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02369427
NCID-ZINC01765307