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PUBCHEM-ZINC05734628

 MMsINC code: MMs03364900
Type: Neutral
Formula: C7H8O4
SMILES:   OC(=O)C(=O)C(\C=C/C=O)C
InChI:   InChI=1/C7H8O4/c1-5(3-2-4-8)6(9)7(10)11/h2-5H,1H3,(H,10,11)/b3-2-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.53979  SlogP: 0.0313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239507  Sterimol/B1: 2.18918  Sterimol/B2: 2.27288  Sterimol/B3: 4.2718
  Sterimol/B4: 5.71674  Sterimol/L: 10.2263 
 
 Surface and Volume Properties
  Accessible surface: 333.243  Positive charged surface: 175.784  Negative charged surface: 157.459  Volume: 141.5
  Hydrophobic surface: 114.874  Hydrophilic surface: 218.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03364901
PUBCHEM-ZINC05734628