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PUBCHEM-ZINC05132012

 MMsINC code: MMs03206957
Type: Neutral
Formula: C6H12FNO4
SMILES:   FCC(O)C(O)C(O)C(N)C=O
InChI:   InChI=1/C6H12FNO4/c7-1-4(10)6(12)5(11)3(8)2-9/h2-6,10-12H,1,8H2/t3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.163 g/mol  logS: 0.96948  SlogP: -2.4352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185425  Sterimol/B1: 3.05208  Sterimol/B2: 3.3193  Sterimol/B3: 3.66466
  Sterimol/B4: 3.8059  Sterimol/L: 11.4487 
 
 Surface and Volume Properties
  Accessible surface: 343.703  Positive charged surface: 218.045  Negative charged surface: 125.657  Volume: 152.875
  Hydrophobic surface: 99.9695  Hydrophilic surface: 243.7335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.