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APOLLO-ZINC01672687

 MMsINC code: MMs00049724
Type: Ionized
Formula: C9H6O4-2
SMILES:   O=C([O-])c1cc(cc(c1)C)C(=O)[O-]
InChI:   InChI=1/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.143 g/mol  logS: -2.3185  SlogP: -1.27798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210514  Sterimol/B1: 2.12752  Sterimol/B2: 2.521  Sterimol/B3: 5.41735
  Sterimol/B4: 5.42237  Sterimol/L: 9.41104 
 
 Surface and Volume Properties
  Accessible surface: 347.297  Positive charged surface: 137.252  Negative charged surface: 210.045  Volume: 156.75
  Hydrophobic surface: 172.213  Hydrophilic surface: 175.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00049723
APOLLO-ZINC01672687