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PUBCHEM-ZINC05513348

 MMsINC code: MMs03293221
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+/m0/s1

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Potential Energy
Epot(MMFF94)=24.4944 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: 0.074847  Sterimol/B1: 2.40309  Sterimol/B2: 2.96907  Sterimol/B3: 3.78046
  Sterimol/B4: 7.4063  Sterimol/L: 16.2229 
 
 Surface and Volume Properties
  Accessible surface: 514.065  Positive charged surface: 370.767  Negative charged surface: 143.298  Volume: 263.75
  Hydrophobic surface: 344.242  Hydrophilic surface: 169.823
 
 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


MMs03293222
PUBCHEM-ZINC05513348