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PUBCHEM-ZINC02040721

 MMsINC code: MMs02862815
Type: Neutral
Formula: C6H10FNO3
SMILES:   FCC(=O)NCC(OCC)=O
InChI:   InChI=1/C6H10FNO3/c1-2-11-6(10)4-8-5(9)3-7/h2-4H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.148 g/mol  logS: -0.82218  SlogP: -0.3648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285429  Sterimol/B1: 2.37477  Sterimol/B2: 2.37571  Sterimol/B3: 3.14164
  Sterimol/B4: 3.38806  Sterimol/L: 13.5042 
 
 Surface and Volume Properties
  Accessible surface: 364.063  Positive charged surface: 245.592  Negative charged surface: 118.472  Volume: 142.625
  Hydrophobic surface: 181.908  Hydrophilic surface: 182.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.