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PUBCHEM-ZINC02005683

 MMsINC code: MMs02846034
Type: Neutral
Formula: C8H16O
SMILES:   OC/C(=C\CCC)/CC
InChI:   InChI=1/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3/b8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.77724  SlogP: 2.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122729  Sterimol/B1: 2.64434  Sterimol/B2: 3.3384  Sterimol/B3: 3.47609
  Sterimol/B4: 4.67792  Sterimol/L: 10.915 
 
 Surface and Volume Properties
  Accessible surface: 361.147  Positive charged surface: 270.307  Negative charged surface: 90.8398  Volume: 156.375
  Hydrophobic surface: 246.349  Hydrophilic surface: 114.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.