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PUBCHEM-ZINC05855166

 MMsINC code: MMs03419214
Type: Neutral
Formula: C9H17FO2
SMILES:   FCCCCCCC(OCC)=O
InChI:   InChI=1/C9H17FO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.68982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.231 g/mol  logS: -1.65206  SlogP: 2.4695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289399  Sterimol/B1: 2.37498  Sterimol/B2: 2.37598  Sterimol/B3: 2.40491
  Sterimol/B4: 3.50538  Sterimol/L: 16.1262 
 
 Surface and Volume Properties
  Accessible surface: 426.36  Positive charged surface: 316.298  Negative charged surface: 110.062  Volume: 184.625
  Hydrophobic surface: 325.049  Hydrophilic surface: 101.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.