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NCID-ZINC01641161

 MMsINC code: MMs02283176
Type: Ionized
Formula: C11H9O6-
SMILES:   O(C(=O)C)c1ccc(OC(=O)C)cc1C(=O)[O-]
InChI:   InChI=1/C11H10O6/c1-6(12)16-8-3-4-10(17-7(2)13)9(5-8)11(14)15/h3-5H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.187 g/mol  logS: -2.32177  SlogP: -0.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455316  Sterimol/B1: 2.9796  Sterimol/B2: 3.22324  Sterimol/B3: 3.63932
  Sterimol/B4: 5.37962  Sterimol/L: 13.8079 
 
 Surface and Volume Properties
  Accessible surface: 432.3  Positive charged surface: 217.553  Negative charged surface: 214.747  Volume: 205.625
  Hydrophobic surface: 273.862  Hydrophilic surface: 158.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02283175
NCID-ZINC01641161