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PUBCHEM-ZINC01998870

 MMsINC code: MMs02841361
Type: Neutral
Formula: C13H28O3
SMILES:   O(C(CC(C)C)CC(C)C)CCOCCO
InChI:   InChI=1/C13H28O3/c1-11(2)9-13(10-12(3)4)16-8-7-15-6-5-14/h11-14H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.364 g/mol  logS: -2.79212  SlogP: 2.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114994  Sterimol/B1: 2.15745  Sterimol/B2: 2.54983  Sterimol/B3: 4.26675
  Sterimol/B4: 7.92603  Sterimol/L: 14.7987 
 
 Surface and Volume Properties
  Accessible surface: 526.158  Positive charged surface: 419.875  Negative charged surface: 106.283  Volume: 265.375
  Hydrophobic surface: 394.572  Hydrophilic surface: 131.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.