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NCID-ZINC01696926

MMsINC code: MMs02327614

Type: Neutral
Formula: C15H28O2
SMILES:   O(C(=O)CCC1CCCCC1)CC(CC)CC
InChI:   InChI=1/C15H28O2/c1-3-13(4-2)12-17-15(16)11-10-14-8-6-5-7-9-14/h13-14H,3-12H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.387 g/mol  logS: -4.95831  SlogP: 4.3263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328665  Sterimol/B1: 2.52138  Sterimol/B2: 2.74735  Sterimol/B3: 3.1899
  Sterimol/B4: 6.44299  Sterimol/L: 16.3314 
 
 Surface and Volume Properties
  Accessible surface: 538.977  Positive charged surface: 420.041  Negative charged surface: 118.936  Volume: 272.25
  Hydrophobic surface: 460.542  Hydrophilic surface: 78.435
 
 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.