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PUBCHEM-ZINC04759981

 MMsINC code: MMs03166885
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)C1CC(C(O)=O)C1(C)C
InChI:   InChI=1/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.678  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341595  Sterimol/B1: 1.969  Sterimol/B2: 3.68676  Sterimol/B3: 4.2793
  Sterimol/B4: 4.73183  Sterimol/L: 10.7571 
 
 Surface and Volume Properties
  Accessible surface: 342.602  Positive charged surface: 161.799  Negative charged surface: 112.716  Volume: 158
  Hydrophobic surface: 144.142  Hydrophilic surface: 198.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03166886
PUBCHEM-ZINC04759981