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PUBCHEM-ZINC05922177

 MMsINC code: MMs03444431
Type: Neutral
Formula: C6H12O2
SMILES:   O(CC(CC)C)C=O
InChI:   InChI=1/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.14096  SlogP: 1.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106843  Sterimol/B1: 2.59175  Sterimol/B2: 3.02545  Sterimol/B3: 3.10533
  Sterimol/B4: 3.89067  Sterimol/L: 11.12 
 
 Surface and Volume Properties
  Accessible surface: 318.211  Positive charged surface: 224.952  Negative charged surface: 93.2586  Volume: 130.25
  Hydrophobic surface: 194.02  Hydrophilic surface: 124.191
 
 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.