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PUBCHEM-ZINC05577637

 MMsINC code: MMs03312505
Type: Neutral
Formula: C12H12O6
SMILES:   O(C(=O)C)c1cc(cc(OC(=O)C)c1C(O)=O)C
InChI:   InChI=1/C12H12O6/c1-6-4-9(17-7(2)13)11(12(15)16)10(5-6)18-8(3)14/h4-5H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.222 g/mol  logS: -2.53524  SlogP: 1.54382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631364  Sterimol/B1: 1.969  Sterimol/B2: 3.00993  Sterimol/B3: 3.3009
  Sterimol/B4: 8.73458  Sterimol/L: 13.3625 
 
 Surface and Volume Properties
  Accessible surface: 465.365  Positive charged surface: 263.172  Negative charged surface: 202.193  Volume: 224.125
  Hydrophobic surface: 324.655  Hydrophilic surface: 140.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03312506
PUBCHEM-ZINC05577637