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PUBCHEM-ZINC05837405

 MMsINC code: MMs03408757
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C(\C=C/C)CCC
InChI:   InChI=1/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.84059  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170868  Sterimol/B1: 2.57139  Sterimol/B2: 2.89558  Sterimol/B3: 3.58629
  Sterimol/B4: 5.54129  Sterimol/L: 10.6583 
 
 Surface and Volume Properties
  Accessible surface: 354.511  Positive charged surface: 239.478  Negative charged surface: 115.033  Volume: 155.375
  Hydrophobic surface: 227.447  Hydrophilic surface: 127.064
 
 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


MMs03408758
PUBCHEM-ZINC05837405