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PUBCHEM-ZINC02000442

 MMsINC code: MMs02842741
Type: Neutral
Formula: C7H13FO2
SMILES:   FC(CC)C(OC(C)C)=O
InChI:   InChI=1/C7H13FO2/c1-4-6(8)7(9)10-5(2)3/h5-6H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.177 g/mol  logS: -1.5058  SlogP: 2.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766769  Sterimol/B1: 2.55055  Sterimol/B2: 3.46625  Sterimol/B3: 3.54027
  Sterimol/B4: 3.66479  Sterimol/L: 11.8298 
 
 Surface and Volume Properties
  Accessible surface: 358.453  Positive charged surface: 232.115  Negative charged surface: 126.337  Volume: 149.75
  Hydrophobic surface: 227.638  Hydrophilic surface: 130.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.