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PUBCHEM-ZINC05113933

 MMsINC code: MMs03202021
Type: Neutral
Formula: C6H13FN2O2
SMILES:   FCC(N)CCC(N)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)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.18 g/mol  logS: 0.30367  SlogP: -0.5247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146236  Sterimol/B1: 2.72073  Sterimol/B2: 3.51037  Sterimol/B3: 3.5223
  Sterimol/B4: 4.00913  Sterimol/L: 11.3829 
 
 Surface and Volume Properties
  Accessible surface: 355.124  Positive charged surface: 249.731  Negative charged surface: 105.393  Volume: 151.75
  Hydrophobic surface: 128.282  Hydrophilic surface: 226.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03202022
PUBCHEM-ZINC05113933