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PUBCHEM-ZINC05819558

 MMsINC code: MMs03398658
Type: Neutral
Formula: C8H14O
SMILES:   OC(CC#CCCC)C
InChI:   InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h8-9H,3-4,7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.19935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.87662  SlogP: 1.56081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052242  Sterimol/B1: 2.77034  Sterimol/B2: 2.88431  Sterimol/B3: 3.12178
  Sterimol/B4: 3.33239  Sterimol/L: 13.0307 
 
 Surface and Volume Properties
  Accessible surface: 368.386  Positive charged surface: 271.136  Negative charged surface: 97.2498  Volume: 153.75
  Hydrophobic surface: 250.705  Hydrophilic surface: 117.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.