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NCID-ZINC01561761

 MMsINC code: MMs02223880
Type: Ionized
Formula: C7H11FNO3-
SMILES:   FC(C(CC)C)(C(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H12FNO3/c1-3-4(2)7(8,5(9)10)6(11)12/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)/p-1/t4-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=29.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.167 g/mol  logS: -1.69505  SlogP: -0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153889  Sterimol/B1: 2.4873  Sterimol/B2: 3.10855  Sterimol/B3: 3.18405
  Sterimol/B4: 4.96611  Sterimol/L: 9.61848 
 
 Surface and Volume Properties
  Accessible surface: 341.871  Positive charged surface: 189.91  Negative charged surface: 151.96  Volume: 157.125
  Hydrophobic surface: 127.417  Hydrophilic surface: 214.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02223879
NCID-ZINC01561761