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PUBCHEM-ZINC05113933

 MMsINC code: MMs03202022
Type: Ionized
Formula: C6H14FN2O2+
SMILES:   FCC([NH3+])CCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C6H13FN2O2/c7-3-4(8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.188 g/mol  logS: 0.092  SlogP: -3.293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128989  Sterimol/B1: 2.70542  Sterimol/B2: 2.86297  Sterimol/B3: 3.22574
  Sterimol/B4: 4.33147  Sterimol/L: 11.5465 
 
 Surface and Volume Properties
  Accessible surface: 355.187  Positive charged surface: 258.911  Negative charged surface: 96.2766  Volume: 155.125
  Hydrophobic surface: 126.79  Hydrophilic surface: 228.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs03202021
PUBCHEM-ZINC05113933