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PUBCHEM-ZINC05350716

 MMsINC code: MMs03245523
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(C(O)(C)C)(C)C)C=O
InChI:   InChI=1/C7H14O3/c1-6(2,9)7(3,4)10-5-8/h5,9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.00129  SlogP: 0.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455642  Sterimol/B1: 2.37491  Sterimol/B2: 3.42776  Sterimol/B3: 4.07996
  Sterimol/B4: 4.87455  Sterimol/L: 8.74348 
 
 Surface and Volume Properties
  Accessible surface: 324.51  Positive charged surface: 206.541  Negative charged surface: 117.969  Volume: 149.75
  Hydrophobic surface: 158.174  Hydrophilic surface: 166.336
 
 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.