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PUBCHEM-ZINC03122393

 MMsINC code: MMs02996884
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(COCCC)C)C(=O)C
InChI:   InChI=1/C8H16O3/c1-4-5-10-6-7(2)11-8(3)9/h7H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.0049  SlogP: 1.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092175  Sterimol/B1: 3.0091  Sterimol/B2: 3.24819  Sterimol/B3: 3.45765
  Sterimol/B4: 5.01338  Sterimol/L: 12.6753 
 
 Surface and Volume Properties
  Accessible surface: 406.999  Positive charged surface: 299.594  Negative charged surface: 107.405  Volume: 173.875
  Hydrophobic surface: 322.025  Hydrophilic surface: 84.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.