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PUBCHEM-ZINC05925002

 MMsINC code: MMs03445903
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(CC)C)C(=O)CC
InChI:   InChI=1/C7H14O2/c1-4-6(3)9-7(8)5-2/h6H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.63807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.06403  SlogP: 1.7381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101729  Sterimol/B1: 2.04041  Sterimol/B2: 2.77137  Sterimol/B3: 3.20533
  Sterimol/B4: 5.7809  Sterimol/L: 10.7917 
 
 Surface and Volume Properties
  Accessible surface: 346.686  Positive charged surface: 248.657  Negative charged surface: 98.0295  Volume: 145.75
  Hydrophobic surface: 256.047  Hydrophilic surface: 90.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.