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NCID-ZINC01688768

 MMsINC code: MMs02321368
Type: Ionized
Formula: C10H8O5-2
SMILES:   O(CC(=O)[O-])c1ccccc1CC(=O)[O-]
InChI:   InChI=1/C10H10O5/c11-9(12)5-7-3-1-2-4-8(7)15-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.169 g/mol  logS: -1.98287  SlogP: -1.89233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689588  Sterimol/B1: 2.98338  Sterimol/B2: 3.1511  Sterimol/B3: 3.38591
  Sterimol/B4: 6.31482  Sterimol/L: 11.1171 
 
 Surface and Volume Properties
  Accessible surface: 399.378  Positive charged surface: 178.35  Negative charged surface: 221.028  Volume: 181.375
  Hydrophobic surface: 212.093  Hydrophilic surface: 187.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02321367
NCID-ZINC01688768