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PUBCHEM-ZINC05453457

 MMsINC code: MMs03273556
Type: Neutral
Formula: C16H32O3
SMILES:   O(C(=O)C(O)C(CCCC(CCCC(C)C)C)C)C
InChI:   InChI=1/C16H32O3/c1-12(2)8-6-9-13(3)10-7-11-14(4)15(17)16(18)19-5/h12-15,17H,6-11H2,1-5H3/t13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.429 g/mol  logS: -5.67912  SlogP: 3.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044355  Sterimol/B1: 3.15663  Sterimol/B2: 3.51879  Sterimol/B3: 4.02675
  Sterimol/B4: 4.78527  Sterimol/L: 19.7685 
 
 Surface and Volume Properties
  Accessible surface: 590.888  Positive charged surface: 452.647  Negative charged surface: 138.24  Volume: 308.125
  Hydrophobic surface: 442.542  Hydrophilic surface: 148.346
 
 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.