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PUBCHEM-ZINC04831001

 MMsINC code: MMs03176874
Type: Ionized
Formula: C8H7O4-
SMILES:   Oc1c(C)c(O)ccc1C(=O)[O-]
InChI:   InChI=1/C8H8O4/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.29068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.14 g/mol  logS: -1.0513  SlogP: -0.23028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193361  Sterimol/B1: 2.37786  Sterimol/B2: 2.37831  Sterimol/B3: 2.67101
  Sterimol/B4: 5.77201  Sterimol/L: 10.0274 
 
 Surface and Volume Properties
  Accessible surface: 321.659  Positive charged surface: 158.397  Negative charged surface: 163.262  Volume: 143.5
  Hydrophobic surface: 174.848  Hydrophilic surface: 146.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03176873
PUBCHEM-ZINC04831001