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PUBCHEM-ZINC05820558

 MMsINC code: MMs03399534
Type: Neutral
Formula: C16H26O3
SMILES:   O1C(=CC(O)=CC1=O)C(CCCCCC)CCCC
InChI:   InChI=1/C16H26O3/c1-3-5-7-8-10-13(9-6-4-2)15-11-14(17)12-16(18)19-15/h11-13,17H,3-10H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.381 g/mol  logS: -5.75169  SlogP: 4.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748541  Sterimol/B1: 2.97423  Sterimol/B2: 4.13656  Sterimol/B3: 5.06032
  Sterimol/B4: 6.42837  Sterimol/L: 17.147 
 
 Surface and Volume Properties
  Accessible surface: 570.558  Positive charged surface: 409.284  Negative charged surface: 161.274  Volume: 289.625
  Hydrophobic surface: 419.262  Hydrophilic surface: 151.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.