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PUBCHEM-ZINC03619303

 MMsINC code: MMs03023720
Type: Ionized
Formula: C16H28O4-2
SMILES:   O=C([O-])C(CCCCCCCCC(C(=O)[O-])(C)C)(C)C
InChI:   InChI=1/C16H30O4/c1-15(2,13(17)18)11-9-7-5-6-8-10-12-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.396 g/mol  logS: -4.1689  SlogP: 1.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437749  Sterimol/B1: 2.46063  Sterimol/B2: 3.35119  Sterimol/B3: 4.84703
  Sterimol/B4: 5.04644  Sterimol/L: 19.8122 
 
 Surface and Volume Properties
  Accessible surface: 587.315  Positive charged surface: 389.603  Negative charged surface: 197.712  Volume: 304.375
  Hydrophobic surface: 378.229  Hydrophilic surface: 209.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03023719
PUBCHEM-ZINC03619303