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PUBCHEM-ZINC05441619

 MMsINC code: MMs03269888
Type: Neutral
Formula: C8H16O
SMILES:   O=CCC(CC(C)C)C
InChI:   InChI=1/C8H16O/c1-7(2)6-8(3)4-5-9/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.40832  SlogP: 2.2576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210737  Sterimol/B1: 2.02739  Sterimol/B2: 3.30364  Sterimol/B3: 3.62632
  Sterimol/B4: 4.78881  Sterimol/L: 11.2496 
 
 Surface and Volume Properties
  Accessible surface: 342.53  Positive charged surface: 237.077  Negative charged surface: 105.453  Volume: 154.75
  Hydrophobic surface: 226.887  Hydrophilic surface: 115.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.