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CHEMDIV-ZINC03117933

 MMsINC code: MMs00909918
Type: Neutral
Formula: C12H8O4
SMILES:   o1c(ccc1C(O)=O)C(=O)c1ccccc1
InChI:   InChI=1/C12H8O4/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.192 g/mol  logS: -3.33158  SlogP: 2.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000659413  Sterimol/B1: 2.1283  Sterimol/B2: 2.21727  Sterimol/B3: 3.3159
  Sterimol/B4: 5.85768  Sterimol/L: 12.9284 
 
 Surface and Volume Properties
  Accessible surface: 411.622  Positive charged surface: 207.743  Negative charged surface: 203.88  Volume: 193.75
  Hydrophobic surface: 272.329  Hydrophilic surface: 139.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00909919
CHEMDIV-ZINC03117933