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PUBCHEM-ZINC06482971

 MMsINC code: MMs03759352
Type: Neutral
Formula: C13H26O4
SMILES:   O(CCCCCCCCC(O)CCC(O)=O)C
InChI:   InChI=1/C13H26O4/c1-17-11-7-5-3-2-4-6-8-12(14)9-10-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=8.26768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.347 g/mol  logS: -1.96291  SlogP: 2.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205232  Sterimol/B1: 2.69505  Sterimol/B2: 3.2069  Sterimol/B3: 3.25374
  Sterimol/B4: 3.31867  Sterimol/L: 21.7021 
 
 Surface and Volume Properties
  Accessible surface: 564.207  Positive charged surface: 455.141  Negative charged surface: 109.065  Volume: 264.125
  Hydrophobic surface: 417.234  Hydrophilic surface: 146.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03759353
PUBCHEM-ZINC06482971