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NCID-ZINC05518899

 MMsINC code: MMs02469814
Type: Neutral
Formula: C18H34O4
SMILES:   O1CCOC1(CCCCCCCCC(OCC)=O)CCCC
InChI:   InChI=1/C18H34O4/c1-3-5-13-18(21-15-16-22-18)14-11-9-7-6-8-10-12-17(19)20-4-2/h3-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.466 g/mol  logS: -4.92353  SlogP: 4.6036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234661  Sterimol/B1: 2.54069  Sterimol/B2: 3.42963  Sterimol/B3: 3.63084
  Sterimol/B4: 7.96776  Sterimol/L: 22.6386 
 
 Surface and Volume Properties
  Accessible surface: 681.939  Positive charged surface: 560.124  Negative charged surface: 121.815  Volume: 347.625
  Hydrophobic surface: 582.395  Hydrophilic surface: 99.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.