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NCID-ZINC01633948

 MMsINC code: MMs02278017
Type: Neutral
Formula: C13H28O3
SMILES:   O(C(OC)CC(OC)CCCCCC)CC
InChI:   InChI=1/C13H28O3/c1-5-7-8-9-10-12(14-3)11-13(15-4)16-6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.364 g/mol  logS: -3.01803  SlogP: 3.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306939  Sterimol/B1: 2.58741  Sterimol/B2: 3.48074  Sterimol/B3: 4.22215
  Sterimol/B4: 4.70352  Sterimol/L: 18.1105 
 
 Surface and Volume Properties
  Accessible surface: 529.285  Positive charged surface: 444.004  Negative charged surface: 85.2818  Volume: 267.625
  Hydrophobic surface: 461.905  Hydrophilic surface: 67.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.