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ALFAAESAR-ZINC00163369

 MMsINC code: MMs00020502
Type: Neutral
Formula: C9H8O4
SMILES:   Oc1ccc(cc1C(O)=O)C(=O)C
InChI:   InChI=1/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.3046  SlogP: 1.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163134  Sterimol/B1: 2.35119  Sterimol/B2: 2.39722  Sterimol/B3: 3.66744
  Sterimol/B4: 4.7572  Sterimol/L: 11.3533 
 
 Surface and Volume Properties
  Accessible surface: 354.082  Positive charged surface: 199.146  Negative charged surface: 154.936  Volume: 160.75
  Hydrophobic surface: 182.106  Hydrophilic surface: 171.976
 
 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


MMs00020503
ALFAAESAR-ZINC00163369