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PUBCHEM-ZINC05513195

MMsINC code: MMs03293100

Type: Neutral
Formula: C14H28O2
SMILES:   OC(=O)C(CC(CC(CCCCC)C)C)C
InChI:   InChI=1/C14H28O2/c1-5-6-7-8-11(2)9-12(3)10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=24.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -5.14948  SlogP: 4.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543474  Sterimol/B1: 2.77046  Sterimol/B2: 3.19754  Sterimol/B3: 3.90061
  Sterimol/B4: 4.02887  Sterimol/L: 18.0879 
 
 Surface and Volume Properties
  Accessible surface: 519.034  Positive charged surface: 373.369  Negative charged surface: 145.665  Volume: 264.625
  Hydrophobic surface: 347.024  Hydrophilic surface: 172.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03293101
PUBCHEM-ZINC05513195