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NCID-ZINC01765306

 MMsINC code: MMs02369425
Type: Neutral
Formula: C7H12BrFO2
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)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=10.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.073 g/mol  logS: -2.56302  SlogP: 3.2026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711129  Sterimol/B1: 2.41351  Sterimol/B2: 2.52809  Sterimol/B3: 3.4813
  Sterimol/B4: 4.56152  Sterimol/L: 12.9441 
 
 Surface and Volume Properties
  Accessible surface: 385.145  Positive charged surface: 208.285  Negative charged surface: 176.86  Volume: 173.25
  Hydrophobic surface: 174.725  Hydrophilic surface: 210.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02369426
NCID-ZINC01765306