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NCID-ZINC01571200

 MMsINC code: MMs02231377
Type: Neutral
Formula: C12H8O4
SMILES:   OC(=O)c1c2c(ccc1C(O)=O)cccc2
InChI:   InChI=1/C12H8O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.192 g/mol  logS: -3.20156  SlogP: 2.2362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223533  Sterimol/B1: 2.71773  Sterimol/B2: 3.01828  Sterimol/B3: 4.39358
  Sterimol/B4: 5.01808  Sterimol/L: 12.1072 
 
 Surface and Volume Properties
  Accessible surface: 394.009  Positive charged surface: 193.71  Negative charged surface: 189.228  Volume: 188.375
  Hydrophobic surface: 230.522  Hydrophilic surface: 163.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02231378
NCID-ZINC01571200