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PUBCHEM-ZINC05857772

 MMsINC code: MMs03420666
Type: Ionized
Formula: C8H16FN2O2+
SMILES:   FCC(N)(\C=C\C[NH3+])C(OCC)=O
InChI:   InChI=1/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/p+1/b4-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.226 g/mol  logS: -0.51376  SlogP: -0.9854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0903807  Sterimol/B1: 3.06572  Sterimol/B2: 3.3075  Sterimol/B3: 3.52219
  Sterimol/B4: 4.39172  Sterimol/L: 14.0347 
 
 Surface and Volume Properties
  Accessible surface: 428.201  Positive charged surface: 330.301  Negative charged surface: 97.8993  Volume: 188.375
  Hydrophobic surface: 208.968  Hydrophilic surface: 219.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03420665
PUBCHEM-ZINC05857772