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PUBCHEM-ZINC02048606

 MMsINC code: MMs02865846
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)C)CC(CCCCC)CCC
InChI:   InChI=1/C12H24O2/c1-4-6-7-9-12(8-5-2)10-14-11(3)13/h12H,4-10H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.82814  SlogP: 3.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490582  Sterimol/B1: 2.9229  Sterimol/B2: 3.04294  Sterimol/B3: 3.99624
  Sterimol/B4: 5.41411  Sterimol/L: 15.5194 
 
 Surface and Volume Properties
  Accessible surface: 490.795  Positive charged surface: 365.236  Negative charged surface: 125.558  Volume: 232.625
  Hydrophobic surface: 400.619  Hydrophilic surface: 90.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.