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PUBCHEM-ZINC02379653

 MMsINC code: MMs02885848
Type: Neutral
Formula: C7H14F2O2
SMILES:   FC(F)(C(O)CO)CCCC
InChI:   InChI=1/C7H14F2O2/c1-2-3-4-7(8,9)6(11)5-10/h6,10-11H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.183 g/mol  logS: -1.44822  SlogP: 1.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070845  Sterimol/B1: 2.74889  Sterimol/B2: 2.8498  Sterimol/B3: 3.08551
  Sterimol/B4: 3.68285  Sterimol/L: 13.1635 
 
 Surface and Volume Properties
  Accessible surface: 365.424  Positive charged surface: 250.254  Negative charged surface: 115.17  Volume: 155.5
  Hydrophobic surface: 206.368  Hydrophilic surface: 159.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02885849
PUBCHEM-ZINC02379653