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PUBCHEM-ZINC05819368

 MMsINC code: MMs03398471
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)\C=C\C=C\CCC
InChI:   InChI=1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h4-7H,2-3H2,1H3,(H,9,10)/b5-4+,7-6+

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Potential Energy
Epot(MMFF94)=-0.40412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -2.57617  SlogP: 1.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342874  Sterimol/B1: 2.62186  Sterimol/B2: 2.79711  Sterimol/B3: 3.3169
  Sterimol/B4: 3.38788  Sterimol/L: 13.847 
 
 Surface and Volume Properties
  Accessible surface: 366.863  Positive charged surface: 230.625  Negative charged surface: 136.238  Volume: 153.375
  Hydrophobic surface: 232.044  Hydrophilic surface: 134.819
 
 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


MMs03398472
PUBCHEM-ZINC05819368