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NCID-ZINC01680780

 MMsINC code: MMs02314863
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(C(OCC)=O)C)C(=O)C
InChI:   InChI=1/C7H12O4/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -1.06866  SlogP: 0.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603918  Sterimol/B1: 2.82555  Sterimol/B2: 3.28854  Sterimol/B3: 3.32321
  Sterimol/B4: 3.97781  Sterimol/L: 13.0623 
 
 Surface and Volume Properties
  Accessible surface: 381.942  Positive charged surface: 251.364  Negative charged surface: 130.578  Volume: 156.5
  Hydrophobic surface: 259.453  Hydrophilic surface: 122.489
 
 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.