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PUBCHEM-ZINC05835698

 MMsINC code: MMs03407895
Type: Neutral
Formula: C13H26O3
SMILES:   O(CCCCCCCCCC(O)=O)CCC
InChI:   InChI=1/C13H26O3/c1-2-11-16-12-9-7-5-3-4-6-8-10-13(14)15/h2-12H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=0.445828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.80611  SlogP: 3.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157585  Sterimol/B1: 2.37519  Sterimol/B2: 2.37593  Sterimol/B3: 2.58615
  Sterimol/B4: 3.3339  Sterimol/L: 21.7153 
 
 Surface and Volume Properties
  Accessible surface: 558.978  Positive charged surface: 442.546  Negative charged surface: 116.431  Volume: 259.375
  Hydrophobic surface: 431.319  Hydrophilic surface: 127.659
 
 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


MMs03407896
PUBCHEM-ZINC05835698