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PUBCHEM-ZINC02015596

 MMsINC code: MMs02851872
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C(=C/CC)\C)CC
InChI:   InChI=1/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.48982  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15468  Sterimol/B1: 2.42052  Sterimol/B2: 2.5329  Sterimol/B3: 3.97588
  Sterimol/B4: 5.95259  Sterimol/L: 10.0715 
 
 Surface and Volume Properties
  Accessible surface: 345.236  Positive charged surface: 234.561  Negative charged surface: 110.676  Volume: 150
  Hydrophobic surface: 265.709  Hydrophilic surface: 79.527
 
 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.