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PUBCHEM-ZINC05925886

 MMsINC code: MMs03446570
Type: Neutral
Formula: C8H16O2
SMILES:   OC(C(C(=O)CC)C)CC
InChI:   InChI=1/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.54115  SlogP: 1.3725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119165  Sterimol/B1: 2.44991  Sterimol/B2: 2.94158  Sterimol/B3: 3.41509
  Sterimol/B4: 4.73863  Sterimol/L: 12.1847 
 
 Surface and Volume Properties
  Accessible surface: 359.136  Positive charged surface: 252.586  Negative charged surface: 106.55  Volume: 161.25
  Hydrophobic surface: 244.686  Hydrophilic surface: 114.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.