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MDPI-ZINC03846736

 MMsINC code: MMs02180240
Type: Neutral
Formula: C7H8O4
SMILES:   O(C(=O)C(=O)C\C=C\C=O)C
InChI:   InChI=1/C7H8O4/c1-11-7(10)6(9)4-2-3-5-8/h2-3,5H,4H2,1H3/b3-2+

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Potential Energy
Epot(MMFF94)=33.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.75035  SlogP: -0.1263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425432  Sterimol/B1: 2.4624  Sterimol/B2: 3.03544  Sterimol/B3: 3.2087
  Sterimol/B4: 3.29396  Sterimol/L: 13.2918 
 
 Surface and Volume Properties
  Accessible surface: 355.69  Positive charged surface: 232.866  Negative charged surface: 122.824  Volume: 143.125
  Hydrophobic surface: 193.354  Hydrophilic surface: 162.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.