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PUBCHEM-ZINC05821858

 MMsINC code: MMs03400874
Type: Neutral
Formula: C16H32O2
SMILES:   OC(C(CCCC)CC)C(=O)C(CCCC)CC
InChI:   InChI=1/C16H32O2/c1-5-9-11-13(7-3)15(17)16(18)14(8-4)12-10-6-2/h13-15,17H,5-12H2,1-4H3/t13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.43 g/mol  logS: -4.98276  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149368  Sterimol/B1: 2.9268  Sterimol/B2: 4.56043  Sterimol/B3: 5.50048
  Sterimol/B4: 7.54799  Sterimol/L: 13.877 
 
 Surface and Volume Properties
  Accessible surface: 531.752  Positive charged surface: 383.729  Negative charged surface: 148.023  Volume: 301.5
  Hydrophobic surface: 392.256  Hydrophilic surface: 139.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.