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PUBCHEM-ZINC02035655

 MMsINC code: MMs02861130
Type: Neutral
Formula: C6H11FO2
SMILES:   FC(CCCC)C(O)=O
InChI:   InChI=1/C6H11FO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.97052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.15 g/mol  logS: -1.46949  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793794  Sterimol/B1: 2.35996  Sterimol/B2: 2.61969  Sterimol/B3: 2.99781
  Sterimol/B4: 3.07865  Sterimol/L: 11.7051 
 
 Surface and Volume Properties
  Accessible surface: 325.397  Positive charged surface: 209.389  Negative charged surface: 116.009  Volume: 129.25
  Hydrophobic surface: 171.272  Hydrophilic surface: 154.125
 
 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


MMs02861131
PUBCHEM-ZINC02035655