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PUBCHEM-ZINC04556945

 MMsINC code: MMs03133708
Type: Ionized
Formula: C16H31O2-
SMILES:   O=C([O-])CCCCCCCCCCCC(CC)C
InChI:   InChI=1/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=6.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.422 g/mol  logS: -6.75382  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179153  Sterimol/B1: 2.52669  Sterimol/B2: 2.92776  Sterimol/B3: 3.6999
  Sterimol/B4: 3.97253  Sterimol/L: 22.8487 
 
 Surface and Volume Properties
  Accessible surface: 607.768  Positive charged surface: 463.064  Negative charged surface: 144.703  Volume: 305.375
  Hydrophobic surface: 473.628  Hydrophilic surface: 134.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03133707
PUBCHEM-ZINC04556945