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PUBCHEM-ZINC03619305

 MMsINC code: MMs03023721
Type: Neutral
Formula: C15H28O4
SMILES:   OC(=O)C(CCCCCCCC(C(O)=O)(C)C)(C)C
InChI:   InChI=1/C15H28O4/c1-14(2,12(16)17)10-8-6-5-7-9-11-15(3,4)13(18)19/h5-11H2,1-4H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=33.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.385 g/mol  logS: -3.13278  SlogP: 3.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488656  Sterimol/B1: 2.11522  Sterimol/B2: 2.37472  Sterimol/B3: 4.70179
  Sterimol/B4: 4.87451  Sterimol/L: 19.026 
 
 Surface and Volume Properties
  Accessible surface: 559.813  Positive charged surface: 389.078  Negative charged surface: 170.736  Volume: 287.875
  Hydrophobic surface: 326.959  Hydrophilic surface: 232.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03023722
PUBCHEM-ZINC03619305