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PUBCHEM-ZINC05761757

 MMsINC code: MMs03375099
Type: Neutral
Formula: C11H22O
SMILES:   OCCC(CC\C(=C\C)\CC)C
InChI:   InChI=1/C11H22O/c1-4-11(5-2)7-6-10(3)8-9-12/h4,10,12H,5-9H2,1-3H3/b11-4-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.3165  SlogP: 3.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981515  Sterimol/B1: 2.43023  Sterimol/B2: 2.43084  Sterimol/B3: 3.57004
  Sterimol/B4: 6.50095  Sterimol/L: 13.2419 
 
 Surface and Volume Properties
  Accessible surface: 423.787  Positive charged surface: 308.513  Negative charged surface: 115.274  Volume: 210.875
  Hydrophobic surface: 316.871  Hydrophilic surface: 106.916
 
 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.