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PUBCHEM-ZINC05819583

 MMsINC code: MMs03398685
Type: Neutral
Formula: C6H12O2
SMILES:   OCCC(=O)CCC
InChI:   InChI=1/C6H12O2/c1-2-3-6(8)4-5-7/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.32562  SlogP: 0.738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554793  Sterimol/B1: 2.37528  Sterimol/B2: 2.37536  Sterimol/B3: 2.61209
  Sterimol/B4: 3.27543  Sterimol/L: 11.8849 
 
 Surface and Volume Properties
  Accessible surface: 323.142  Positive charged surface: 244.621  Negative charged surface: 78.5214  Volume: 128.75
  Hydrophobic surface: 217.516  Hydrophilic surface: 105.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.