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ALFAAESAR-ZINC02164152

 MMsINC code: MMs00022662
Type: Neutral
Formula: C7H14O
SMILES:   OC(\C=C\C)CCC
InChI:   InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.48751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.25883  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817338  Sterimol/B1: 2.51127  Sterimol/B2: 2.5618  Sterimol/B3: 3.62823
  Sterimol/B4: 3.96247  Sterimol/L: 11.881 
 
 Surface and Volume Properties
  Accessible surface: 334.722  Positive charged surface: 239.288  Negative charged surface: 95.4338  Volume: 139.875
  Hydrophobic surface: 252.757  Hydrophilic surface: 81.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.