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PUBCHEM-ZINC05358308

 MMsINC code: MMs03247739
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)CC\C=C\C(C)C
InChI:   InChI=1/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+

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Potential Energy
Epot(MMFF94)=1.14488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.83419  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721394  Sterimol/B1: 2.28215  Sterimol/B2: 2.56525  Sterimol/B3: 3.37473
  Sterimol/B4: 4.84907  Sterimol/L: 12.7696 
 
 Surface and Volume Properties
  Accessible surface: 374.161  Positive charged surface: 259.434  Negative charged surface: 114.727  Volume: 156.375
  Hydrophobic surface: 220.258  Hydrophilic surface: 153.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03247740
PUBCHEM-ZINC05358308