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PUBCHEM-ZINC05524301

 MMsINC code: MMs03297089
Type: Ionized
Formula: C16H31O4-
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)/p-1/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=19.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.42 g/mol  logS: -4.0645  SlogP: 2.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144492  Sterimol/B1: 2.57072  Sterimol/B2: 2.81434  Sterimol/B3: 3.2173
  Sterimol/B4: 3.71343  Sterimol/L: 24.2576 
 
 Surface and Volume Properties
  Accessible surface: 639.54  Positive charged surface: 479.668  Negative charged surface: 159.872  Volume: 316.25
  Hydrophobic surface: 448.601  Hydrophilic surface: 190.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03297088
PUBCHEM-ZINC05524301