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NCID-ZINC01765301

 MMsINC code: MMs02369415
Type: Neutral
Formula: C6H10BrFO2
SMILES:   BrC(C(F)CCC)C(O)=O
InChI:   InChI=1/C6H10BrFO2/c1-2-3-4(8)5(7)6(9)10/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=12.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.046 g/mol  logS: -2.0478  SlogP: 2.8125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896927  Sterimol/B1: 2.45689  Sterimol/B2: 2.91335  Sterimol/B3: 3.54998
  Sterimol/B4: 4.02133  Sterimol/L: 11.7411 
 
 Surface and Volume Properties
  Accessible surface: 353.991  Positive charged surface: 180.877  Negative charged surface: 173.114  Volume: 156.375
  Hydrophobic surface: 143.274  Hydrophilic surface: 210.717
 
 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


MMs02369416
NCID-ZINC01765301