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PUBCHEM-ZINC02508072

 MMsINC code: MMs02890702
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.21374 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: 0.0522271  Sterimol/B1: 2.76969  Sterimol/B2: 2.88611  Sterimol/B3: 3.12359
  Sterimol/B4: 3.33286  Sterimol/L: 13.0309 
 
 Surface and Volume Properties
  Accessible surface: 369.562  Positive charged surface: 272.085  Negative charged surface: 97.4765  Volume: 153.75
  Hydrophobic surface: 251.754  Hydrophilic surface: 117.808
 
 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.