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PUBCHEM-ZINC05112539

 MMsINC code: MMs03200974
Type: Neutral
Formula: C6H11FN2O2
SMILES:   FCC(N)(\C=C\CN)C(O)=O
InChI:   InChI=1/C6H11FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-2H,3-4,8-9H2,(H,10,11)/b2-1+/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.164 g/mol  logS: 0.20139  SlogP: -0.7471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195387  Sterimol/B1: 3.17408  Sterimol/B2: 3.32179  Sterimol/B3: 3.88986
  Sterimol/B4: 4.05342  Sterimol/L: 10.3096 
 
 Surface and Volume Properties
  Accessible surface: 345.269  Positive charged surface: 237.55  Negative charged surface: 107.718  Volume: 147
  Hydrophobic surface: 100.146  Hydrophilic surface: 245.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.