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PUBCHEM-ZINC06578502

 MMsINC code: MMs03806066
Type: Neutral
Formula: C10H8O5
SMILES:   OC(=O)C(C(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C10H8O5/c11-8(6-4-2-1-3-5-6)7(9(12)13)10(14)15/h1-5,7H,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.169 g/mol  logS: -1.43795  SlogP: 0.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948953  Sterimol/B1: 2.50253  Sterimol/B2: 3.28774  Sterimol/B3: 3.93793
  Sterimol/B4: 4.30739  Sterimol/L: 12.0226 
 
 Surface and Volume Properties
  Accessible surface: 385.638  Positive charged surface: 195.643  Negative charged surface: 189.995  Volume: 177.75
  Hydrophobic surface: 190.625  Hydrophilic surface: 195.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03806067
PUBCHEM-ZINC06578502