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ALFAAESAR-ZINC00133169

 MMsINC code: MMs00019768
Type: Neutral
Formula: C12H14O4
SMILES:   O(CC)c1ccc(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.82706  SlogP: 2.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140521  Sterimol/B1: 2.37484  Sterimol/B2: 2.37622  Sterimol/B3: 3.08745
  Sterimol/B4: 5.26578  Sterimol/L: 15.9693 
 
 Surface and Volume Properties
  Accessible surface: 455.699  Positive charged surface: 288.922  Negative charged surface: 166.777  Volume: 214.25
  Hydrophobic surface: 296.024  Hydrophilic surface: 159.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00019769
ALFAAESAR-ZINC00133169