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PUBCHEM-ZINC01888877

 MMsINC code: MMs02828766
Type: Tautomer
Formula: C8H12O4
SMILES:   O(C(=O)CC/C(/O)=C/C(=O)C)C
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h5,10H,3-4H2,1-2H3/b7-5-

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Potential Energy
Epot(MMFF94)=27.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.28116  SlogP: 0.9705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505976  Sterimol/B1: 2.37586  Sterimol/B2: 2.54632  Sterimol/B3: 3.10506
  Sterimol/B4: 5.0448  Sterimol/L: 13.7329 
 
 Surface and Volume Properties
  Accessible surface: 391.447  Positive charged surface: 266.624  Negative charged surface: 124.822  Volume: 165.5
  Hydrophobic surface: 274.366  Hydrophilic surface: 117.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02828764
PUBCHEM-ZINC01888877