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PUBCHEM-ZINC05922259

 MMsINC code: MMs03444473
Type: Neutral
Formula: C4H9FN2O2
SMILES:   FN([N+](=O)[O-])C(CC)C
InChI:   InChI=1/C4H9FN2O2/c1-3-4(2)6(5)7(8)9/h4H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.21821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.126 g/mol  logS: -1.23435  SlogP: 1.1631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303593  Sterimol/B1: 3.09852  Sterimol/B2: 3.34088  Sterimol/B3: 4.2495
  Sterimol/B4: 4.34319  Sterimol/L: 8.2403 
 
 Surface and Volume Properties
  Accessible surface: 299.765  Positive charged surface: 146.381  Negative charged surface: 153.384  Volume: 118.25
  Hydrophobic surface: 176.701  Hydrophilic surface: 123.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.