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PUBCHEM-ZINC05523813

 MMsINC code: MMs03296895
Type: Neutral
Formula: C13H26O2
SMILES:   O(C(CCCC)CC)C(=O)CCCCC
InChI:   InChI=1/C13H26O2/c1-4-7-9-11-13(14)15-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=10.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -3.8419  SlogP: 4.0787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04544  Sterimol/B1: 2.92747  Sterimol/B2: 3.10189  Sterimol/B3: 3.8015
  Sterimol/B4: 7.15503  Sterimol/L: 15.7697 
 
 Surface and Volume Properties
  Accessible surface: 516.07  Positive charged surface: 402.501  Negative charged surface: 113.569  Volume: 252.5
  Hydrophobic surface: 431.582  Hydrophilic surface: 84.488
 
 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.