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NCID-ZINC01594469

 MMsINC code: MMs02248808
Type: Neutral
Formula: C14H28O4
SMILES:   O1C(CCCCC)C(OC(CCCCC)C1O)O
InChI:   InChI=1/C14H28O4/c1-3-5-7-9-11-13(15)18-12(14(16)17-11)10-8-6-4-2/h11-16H,3-10H2,1-2H3/t11-,12-,13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.374 g/mol  logS: -3.53032  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697644  Sterimol/B1: 2.88533  Sterimol/B2: 3.11183  Sterimol/B3: 4.68831
  Sterimol/B4: 6.53541  Sterimol/L: 17.4244 
 
 Surface and Volume Properties
  Accessible surface: 545.686  Positive charged surface: 430.085  Negative charged surface: 115.601  Volume: 278
  Hydrophobic surface: 411.028  Hydrophilic surface: 134.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.