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PUBCHEM-ZINC02570845

 MMsINC code: MMs02902675
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)=17.3361 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: 0.0951535  Sterimol/B1: 2.5301  Sterimol/B2: 2.76167  Sterimol/B3: 3.14137
  Sterimol/B4: 5.97719  Sterimol/L: 11.7364 
 
 Surface and Volume Properties
  Accessible surface: 364.697  Positive charged surface: 254.19  Negative charged surface: 110.507  Volume: 155.875
  Hydrophobic surface: 243.095  Hydrophilic surface: 121.602
 
 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


MMs02902676
PUBCHEM-ZINC02570845