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PUBCHEM-ZINC05112345

 MMsINC code: MMs03200819
Type: Ionized
Formula: C16H27O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCC#C
InChI:   InChI=1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1H,3-15H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.39 g/mol  logS: -6.19674  SlogP: 3.44081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143188  Sterimol/B1: 2.36652  Sterimol/B2: 2.37663  Sterimol/B3: 2.58693
  Sterimol/B4: 3.6193  Sterimol/L: 23.9103 
 
 Surface and Volume Properties
  Accessible surface: 611.906  Positive charged surface: 422.355  Negative charged surface: 189.551  Volume: 290
  Hydrophobic surface: 498.058  Hydrophilic surface: 113.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03200818
PUBCHEM-ZINC05112345