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PUBCHEM-ZINC01841307

 MMsINC code: MMs02821696
Type: Neutral
Formula: C13H24O3
SMILES:   OC(=O)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=0.633225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.18379  SlogP: 3.561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175284  Sterimol/B1: 2.37534  Sterimol/B2: 2.37556  Sterimol/B3: 3.09335
  Sterimol/B4: 3.58719  Sterimol/L: 20.6082 
 
 Surface and Volume Properties
  Accessible surface: 539.836  Positive charged surface: 397.648  Negative charged surface: 142.188  Volume: 252.375
  Hydrophobic surface: 404.196  Hydrophilic surface: 135.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02821697
PUBCHEM-ZINC01841307