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NCID-ZINC01664044

 MMsINC code: MMs02300355
Type: Neutral
Formula: C4H6FNO3
SMILES:   FCC(=O)NCC(O)=O
InChI:   InChI=1/C4H6FNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.094 g/mol  logS: -0.08264  SlogP: -0.8433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385922  Sterimol/B1: 2.37513  Sterimol/B2: 2.37524  Sterimol/B3: 2.78753
  Sterimol/B4: 3.86801  Sterimol/L: 10.7706 
 
 Surface and Volume Properties
  Accessible surface: 294.711  Positive charged surface: 177.198  Negative charged surface: 117.513  Volume: 107.625
  Hydrophobic surface: 76.0725  Hydrophilic surface: 218.6385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02300356
NCID-ZINC01664044