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PUBCHEM-ZINC02040575

 MMsINC code: MMs02862741
Type: Neutral
Formula: C9H17FO2
SMILES:   FCCCCCC(CC(O)=O)C
InChI:   InChI=1/C9H17FO2/c1-8(7-9(11)12)5-3-2-4-6-10/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.46684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.231 g/mol  logS: -1.94296  SlogP: 2.6271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577615  Sterimol/B1: 2.12177  Sterimol/B2: 2.56371  Sterimol/B3: 3.43523
  Sterimol/B4: 4.71732  Sterimol/L: 14.6026 
 
 Surface and Volume Properties
  Accessible surface: 405.011  Positive charged surface: 284.124  Negative charged surface: 120.887  Volume: 182.375
  Hydrophobic surface: 256.843  Hydrophilic surface: 148.168
 
 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


MMs02862742
PUBCHEM-ZINC02040575