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APOLLO-ZINC00157822

 MMsINC code: MMs00044625
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1cc(CC(O)=O)c(CCC)c(O)c1
InChI:   InChI=1/C12H16O4/c1-3-4-10-8(6-12(14)15)5-9(16-2)7-11(10)13/h5,7,13H,3-4,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.29509  SlogP: 1.98034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932227  Sterimol/B1: 2.65553  Sterimol/B2: 2.65597  Sterimol/B3: 3.65944
  Sterimol/B4: 7.21223  Sterimol/L: 12.9415 
 
 Surface and Volume Properties
  Accessible surface: 441.181  Positive charged surface: 308.171  Negative charged surface: 133.011  Volume: 218.25
  Hydrophobic surface: 280.157  Hydrophilic surface: 161.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00044626
APOLLO-ZINC00157822