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PUBCHEM-ZINC02558716

 MMsINC code: MMs02900882
Type: Neutral
Formula: C14H28O2
SMILES:   OC(=O)CCCCCCCCCC(CC)C
InChI:   InChI=1/C14H28O2/c1-3-13(2)11-9-7-5-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=4.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -5.46293  SlogP: 4.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231231  Sterimol/B1: 2.54306  Sterimol/B2: 3.14642  Sterimol/B3: 3.49385
  Sterimol/B4: 3.68164  Sterimol/L: 20.5946 
 
 Surface and Volume Properties
  Accessible surface: 554.354  Positive charged surface: 423.559  Negative charged surface: 130.796  Volume: 265.25
  Hydrophobic surface: 417.288  Hydrophilic surface: 137.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs02900883
PUBCHEM-ZINC02558716