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NCID-ZINC01874369

 MMsINC code: MMs02377328
Type: Neutral
Formula: C14H26O2
SMILES:   O(C(C)C)C(=O)CCCCCCCCC=C
InChI:   InChI=1/C14H26O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h4,13H,1,5-12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -4.63142  SlogP: 4.2448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233102  Sterimol/B1: 2.20945  Sterimol/B2: 2.51665  Sterimol/B3: 3.63426
  Sterimol/B4: 4.63196  Sterimol/L: 20.4311 
 
 Surface and Volume Properties
  Accessible surface: 568.876  Positive charged surface: 417.099  Negative charged surface: 151.777  Volume: 266
  Hydrophobic surface: 441.345  Hydrophilic surface: 127.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.