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PUBCHEM-ZINC05524301

 MMsINC code: MMs03297088
Type: Neutral
Formula: C16H32O4
SMILES:   OC(C(O)CCCCCC)CCCCCCCC(O)=O
InChI:   InChI=1/C16H32O4/c1-2-3-4-8-11-14(17)15(18)12-9-6-5-7-10-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=16.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.428 g/mol  logS: -3.80405  SlogP: 3.4939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017457  Sterimol/B1: 2.87009  Sterimol/B2: 3.02831  Sterimol/B3: 3.15307
  Sterimol/B4: 3.64175  Sterimol/L: 24.3787 
 
 Surface and Volume Properties
  Accessible surface: 634.156  Positive charged surface: 487.414  Negative charged surface: 146.741  Volume: 315.75
  Hydrophobic surface: 441.35  Hydrophilic surface: 192.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03297089
PUBCHEM-ZINC05524301