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ALFAAESAR-ZINC00404191

 MMsINC code: MMs00021023
Type: Ionized
Formula: C9H7O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.99646  SlogP: -0.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010825  Sterimol/B1: 2.37827  Sterimol/B2: 2.39352  Sterimol/B3: 4.20224
  Sterimol/B4: 4.59763  Sterimol/L: 12.3801 
 
 Surface and Volume Properties
  Accessible surface: 362.205  Positive charged surface: 198.156  Negative charged surface: 164.048  Volume: 160.125
  Hydrophobic surface: 233.089  Hydrophilic surface: 129.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00021022
ALFAAESAR-ZINC00404191