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PUBCHEM-ZINC05650687

 MMsINC code: MMs03337003
Type: Neutral
Formula: C14H14O8
SMILES:   O(C(=O)c1cc(C(OCC)=O)c(cc1C(O)=O)C(O)=O)CC
InChI:   InChI=1/C14H14O8/c1-3-21-13(19)9-6-10(14(20)22-4-2)8(12(17)18)5-7(9)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.258 g/mol  logS: -2.74156  SlogP: 1.4364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429987  Sterimol/B1: 2.39769  Sterimol/B2: 2.49058  Sterimol/B3: 4.12028
  Sterimol/B4: 8.84276  Sterimol/L: 12.857 
 
 Surface and Volume Properties
  Accessible surface: 547.284  Positive charged surface: 354.885  Negative charged surface: 192.4  Volume: 265.875
  Hydrophobic surface: 277.998  Hydrophilic surface: 269.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03337004
PUBCHEM-ZINC05650687