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PUBCHEM-ZINC05997096

 MMsINC code: MMs03481104
Type: Neutral
Formula: C7H8O4
SMILES:   O1C(C=CC1=O)CC(OC)=O
InChI:   InChI=1/C7H8O4/c1-10-7(9)4-5-2-3-6(8)11-5/h2-3,5H,4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.49797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.94346  SlogP: 0.0311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633595  Sterimol/B1: 2.75615  Sterimol/B2: 3.1979  Sterimol/B3: 3.67014
  Sterimol/B4: 3.942  Sterimol/L: 11.7602 
 
 Surface and Volume Properties
  Accessible surface: 340.01  Positive charged surface: 219.162  Negative charged surface: 120.848  Volume: 140.75
  Hydrophobic surface: 212.957  Hydrophilic surface: 127.053
 
 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.