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PUBCHEM-ZINC05735377

 MMsINC code: MMs03365356
Type: Neutral
Formula: C8H14O
SMILES:   OC(C)C1CCCC=C1
InChI:   InChI=1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h3,5,7-9H,2,4,6H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.03871  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177718  Sterimol/B1: 2.56143  Sterimol/B2: 3.83325  Sterimol/B3: 3.87117
  Sterimol/B4: 3.95185  Sterimol/L: 9.97404 
 
 Surface and Volume Properties
  Accessible surface: 315.383  Positive charged surface: 232.873  Negative charged surface: 82.5096  Volume: 144.75
  Hydrophobic surface: 235.198  Hydrophilic surface: 80.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.