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PUBCHEM-ZINC05997475

 MMsINC code: MMs03481467
Type: Neutral
Formula: C12H10O8
SMILES:   O(C(=O)c1cc(C(OC)=O)c(cc1C(O)=O)C(O)=O)C
InChI:   InChI=1/C12H10O8/c1-19-11(17)7-4-8(12(18)20-2)6(10(15)16)3-5(7)9(13)14/h3-4H,1-2H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.204 g/mol  logS: -2.08714  SlogP: 0.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028788  Sterimol/B1: 2.68538  Sterimol/B2: 2.77805  Sterimol/B3: 3.30526
  Sterimol/B4: 7.67337  Sterimol/L: 12.2272 
 
 Surface and Volume Properties
  Accessible surface: 478.878  Positive charged surface: 328.156  Negative charged surface: 150.723  Volume: 230
  Hydrophobic surface: 249.653  Hydrophilic surface: 229.225
 
 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


MMs03481468
PUBCHEM-ZINC05997475