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PUBCHEM-ZINC05133268

 MMsINC code: MMs03208183
Type: Neutral
Formula: C6H8O4
SMILES:   OC(=O)C1CC(C1)C(O)=O
InChI:   InChI=1/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-

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Potential Energy
Epot(MMFF94)=5.23783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: 0.35244  SlogP: 0.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173204  Sterimol/B1: 2.11312  Sterimol/B2: 3.1693  Sterimol/B3: 3.29645
  Sterimol/B4: 4.42715  Sterimol/L: 10.427 
 
 Surface and Volume Properties
  Accessible surface: 308.828  Positive charged surface: 96.1017  Negative charged surface: 94.1664  Volume: 123.75
  Hydrophobic surface: 123.502  Hydrophilic surface: 185.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03208184
PUBCHEM-ZINC05133268