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PUBCHEM-ZINC05019515

 MMsINC code: MMs03190006
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)CC(C=C)C
InChI:   InChI=1/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=6.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.98857  SlogP: 1.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167149  Sterimol/B1: 2.0756  Sterimol/B2: 2.90312  Sterimol/B3: 3.0303
  Sterimol/B4: 4.85867  Sterimol/L: 10.3798 
 
 Surface and Volume Properties
  Accessible surface: 303.797  Positive charged surface: 190.323  Negative charged surface: 113.474  Volume: 119.75
  Hydrophobic surface: 147.905  Hydrophilic surface: 155.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03190007
PUBCHEM-ZINC05019515