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NCID-ZINC01633944

 MMsINC code: MMs02278013
Type: Neutral
Formula: C12H26O3
SMILES:   O(C(OC)CC(OC)CCCCC)CC
InChI:   InChI=1/C12H26O3/c1-5-7-8-9-11(13-3)10-12(14-4)15-6-2/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.337 g/mol  logS: -2.50281  SlogP: 2.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351759  Sterimol/B1: 2.83208  Sterimol/B2: 3.16542  Sterimol/B3: 3.5557
  Sterimol/B4: 5.43746  Sterimol/L: 16.8441 
 
 Surface and Volume Properties
  Accessible surface: 502.847  Positive charged surface: 418.605  Negative charged surface: 84.2419  Volume: 247.25
  Hydrophobic surface: 435.559  Hydrophilic surface: 67.288
 
 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.