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ALFAAESAR-ZINC00404191

 MMsINC code: MMs00021022
Type: Neutral
Formula: C9H8O4
SMILES:   O(C(=O)c1cc(ccc1)C(O)=O)C
InChI:   InChI=1/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.73601  SlogP: 1.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876869  Sterimol/B1: 2.37505  Sterimol/B2: 2.37534  Sterimol/B3: 3.72378
  Sterimol/B4: 4.88117  Sterimol/L: 12.8695 
 
 Surface and Volume Properties
  Accessible surface: 371.465  Positive charged surface: 232.397  Negative charged surface: 139.068  Volume: 164.375
  Hydrophobic surface: 232.44  Hydrophilic surface: 139.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00021023
ALFAAESAR-ZINC00404191