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PUBCHEM-ZINC02583796

 MMsINC code: MMs02904465
Type: Ionized
Formula: C5H7FNO2-
SMILES:   FC1CC(NC1)C(=O)[O-]
InChI:   InChI=1/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/p-1/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.114 g/mol  logS: -0.28807  SlogP: -1.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329053  Sterimol/B1: 2.25341  Sterimol/B2: 2.90588  Sterimol/B3: 3.33304
  Sterimol/B4: 4.41576  Sterimol/L: 8.29853 
 
 Surface and Volume Properties
  Accessible surface: 276.214  Positive charged surface: 159.092  Negative charged surface: 117.121  Volume: 110.875
  Hydrophobic surface: 132.781  Hydrophilic surface: 143.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02904464
PUBCHEM-ZINC02583796