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PUBCHEM-ZINC02575437

 MMsINC code: MMs02903506
Type: Neutral
Formula: C8H14
SMILES:   C1CCC(C)=C1CC
InChI:   InChI=1/C8H14/c1-3-8-6-4-5-7(8)2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.2 g/mol  logS: -2.32718  SlogP: 2.8968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201233  Sterimol/B1: 2.27725  Sterimol/B2: 3.18419  Sterimol/B3: 3.52312
  Sterimol/B4: 4.88531  Sterimol/L: 9.33715 
 
 Surface and Volume Properties
  Accessible surface: 317.327  Positive charged surface: 233.509  Negative charged surface: 83.8183  Volume: 138.125
  Hydrophobic surface: 290.194  Hydrophilic surface: 27.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.