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PUBCHEM-ZINC06072466

 MMsINC code: MMs03525299
Type: Ionized
Formula: C16H31O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCCC
InChI:   InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.516494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.422 g/mol  logS: -6.75382  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133071  Sterimol/B1: 1.5023  Sterimol/B2: 1.55552  Sterimol/B3: 3.2505
  Sterimol/B4: 4.41834  Sterimol/L: 24.2103 
 
 Surface and Volume Properties
  Accessible surface: 628.911  Positive charged surface: 482.596  Negative charged surface: 146.315  Volume: 299.25
  Hydrophobic surface: 509.625  Hydrophilic surface: 119.286
 
 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:


MMs03525298
PUBCHEM-ZINC06072466