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PUBCHEM-ZINC05133714

 MMsINC code: MMs03208631
Type: Neutral
Formula: C8H14O2
SMILES:   O1CCCCCCCC1=O
InChI:   InChI=1/C8H14O2/c9-8-6-4-2-1-3-5-7-10-8/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.66522  SlogP: 1.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277189  Sterimol/B1: 2.2066  Sterimol/B2: 2.92121  Sterimol/B3: 3.06503
  Sterimol/B4: 5.59404  Sterimol/L: 8.70015 
 
 Surface and Volume Properties
  Accessible surface: 314.931  Positive charged surface: 238.444  Negative charged surface: 76.4872  Volume: 149.75
  Hydrophobic surface: 274.454  Hydrophilic surface: 40.477
 
 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.