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PUBCHEM-ZINC04979133

 MMsINC code: MMs03187493
Type: Ionized
Formula: C10H9O5-
SMILES:   O(C(=O)c1ccc(cc1)C(=O)[O-])CCO
InChI:   InChI=1/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.177 g/mol  logS: -1.79392  SlogP: -0.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283743  Sterimol/B1: 2.77494  Sterimol/B2: 2.87168  Sterimol/B3: 2.99967
  Sterimol/B4: 4.88638  Sterimol/L: 13.8555 
 
 Surface and Volume Properties
  Accessible surface: 404.851  Positive charged surface: 215.838  Negative charged surface: 189.013  Volume: 184
  Hydrophobic surface: 232.857  Hydrophilic surface: 171.994
 
 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:


MMs03187492
PUBCHEM-ZINC04979133