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ALFAAESAR-ZINC00163369

 MMsINC code: MMs00020503
Type: Ionized
Formula: C9H7O4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.56505  SlogP: -0.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128941  Sterimol/B1: 2.38587  Sterimol/B2: 2.38602  Sterimol/B3: 4.28242
  Sterimol/B4: 4.37263  Sterimol/L: 11.5004 
 
 Surface and Volume Properties
  Accessible surface: 342.746  Positive charged surface: 156.769  Negative charged surface: 185.977  Volume: 155.875
  Hydrophobic surface: 186.365  Hydrophilic surface: 156.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00020502
ALFAAESAR-ZINC00163369