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PUBCHEM-ZINC02016468

 MMsINC code: MMs02852543
Type: Neutral
Formula: C6H10O4
SMILES:   OC(C(O)C(=O)C)C(=O)C
InChI:   InChI=1/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h5-6,9-10H,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.13712  SlogP: -1.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172938  Sterimol/B1: 2.37984  Sterimol/B2: 3.04544  Sterimol/B3: 3.38667
  Sterimol/B4: 4.45292  Sterimol/L: 10.2233 
 
 Surface and Volume Properties
  Accessible surface: 318.14  Positive charged surface: 177.169  Negative charged surface: 140.972  Volume: 132.75
  Hydrophobic surface: 173.179  Hydrophilic surface: 144.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.