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IBS-ZINC04863098

 MMsINC code: MMs01902671
Type: Neutral
Formula: C12H10O6
SMILES:   OC(=O)c1cc(C(=O)C)c(cc1C(=O)C)C(O)=O
InChI:   InChI=1/C12H10O6/c1-5(13)7-3-10(12(17)18)8(6(2)14)4-9(7)11(15)16/h3-4H,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)=54.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.206 g/mol  logS: -1.94822  SlogP: 1.4882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629532  Sterimol/B1: 3.00952  Sterimol/B2: 3.79628  Sterimol/B3: 3.96393
  Sterimol/B4: 6.13697  Sterimol/L: 12.0779 
 
 Surface and Volume Properties
  Accessible surface: 429.465  Positive charged surface: 235.692  Negative charged surface: 193.773  Volume: 214.125
  Hydrophobic surface: 204.287  Hydrophilic surface: 225.178
 
 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


MMs01902672
IBS-ZINC04863098