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NCID-ZINC01561761

 MMsINC code: MMs02223879
Type: Neutral
Formula: C7H12FNO3
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)/t4-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.175 g/mol  logS: -1.4346  SlogP: 0.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207546  Sterimol/B1: 2.70205  Sterimol/B2: 3.61705  Sterimol/B3: 3.8819
  Sterimol/B4: 4.22831  Sterimol/L: 10.2601 
 
 Surface and Volume Properties
  Accessible surface: 343.474  Positive charged surface: 199.63  Negative charged surface: 143.844  Volume: 153.375
  Hydrophobic surface: 115.659  Hydrophilic surface: 227.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02223880
NCID-ZINC01561761