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PUBCHEM-ZINC05820984

 MMsINC code: MMs03400012
Type: Neutral
Formula: C14H30O3
SMILES:   O(C(CCCCC)CC(OCC)OCC)CC
InChI:   InChI=1/C14H30O3/c1-5-9-10-11-13(15-6-2)12-14(16-7-3)17-8-4/h13-14H,5-12H2,1-4H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.391 g/mol  logS: -3.15723  SlogP: 3.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042275  Sterimol/B1: 2.99031  Sterimol/B2: 3.07918  Sterimol/B3: 4.34908
  Sterimol/B4: 6.28073  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 549.332  Positive charged surface: 430.663  Negative charged surface: 118.669  Volume: 283.5
  Hydrophobic surface: 447.765  Hydrophilic surface: 101.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.