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PUBCHEM-ZINC05759957

 MMsINC code: MMs03373556
Type: Neutral
Formula: C15H30O2
SMILES:   O(C(=O)C)CC(CC(CC(CC(C)C)C)C)C
InChI:   InChI=1/C15H30O2/c1-11(2)7-12(3)8-13(4)9-14(5)10-17-15(6)16/h11-14H,7-10H2,1-6H3/t12-,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.3738  SlogP: 4.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794025  Sterimol/B1: 2.56684  Sterimol/B2: 4.25403  Sterimol/B3: 4.3362
  Sterimol/B4: 5.15567  Sterimol/L: 16.481 
 
 Surface and Volume Properties
  Accessible surface: 548.715  Positive charged surface: 385.678  Negative charged surface: 163.037  Volume: 284
  Hydrophobic surface: 408.345  Hydrophilic surface: 140.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.