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PUBCHEM-ZINC05837408

 MMsINC code: MMs03408759
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)=11.8405 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: 0.133388  Sterimol/B1: 2.3818  Sterimol/B2: 2.72418  Sterimol/B3: 3.64978
  Sterimol/B4: 4.00487  Sterimol/L: 10.7458 
 
 Surface and Volume Properties
  Accessible surface: 327.544  Positive charged surface: 228.305  Negative charged surface: 99.239  Volume: 137.625
  Hydrophobic surface: 236.681  Hydrophilic surface: 90.863
 
 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.