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PUBCHEM-ZINC03165523

 MMsINC code: MMs03004156
Type: Neutral
Formula: C8H12O
SMILES:   O=C1CCCCCC=C1
InChI:   InChI=1/C8H12O/c9-8-6-4-2-1-3-5-7-8/h4,6H,1-3,5,7H2/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.88605  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252537  Sterimol/B1: 2.49106  Sterimol/B2: 2.52298  Sterimol/B3: 3.39601
  Sterimol/B4: 5.08911  Sterimol/L: 8.84588 
 
 Surface and Volume Properties
  Accessible surface: 301.965  Positive charged surface: 201.575  Negative charged surface: 100.39  Volume: 136.125
  Hydrophobic surface: 245.257  Hydrophilic surface: 56.708
 
 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.