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PUBCHEM-ZINC00399610

 MMsINC code: MMs02675213
Type: Neutral
Formula: C16H26O4
SMILES:   O(CC)C1(OCC)CC(OCC)=C(CC=C(C)C)C1=O
InChI:   InChI=1/C16H26O4/c1-6-18-14-11-16(19-7-2,20-8-3)15(17)13(14)10-9-12(4)5/h9H,6-8,10-11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.38 g/mol  logS: -3.54319  SlogP: 3.3754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.306137  Sterimol/B1: 2.37117  Sterimol/B2: 4.95522  Sterimol/B3: 5.12908
  Sterimol/B4: 10.0482  Sterimol/L: 12.8523 
 
 Surface and Volume Properties
  Accessible surface: 582.525  Positive charged surface: 420.492  Negative charged surface: 162.033  Volume: 299.375
  Hydrophobic surface: 465.528  Hydrophilic surface: 116.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.