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NCID-ZINC04776027

 MMsINC code: MMs02404556
Type: Neutral
Formula: C12H8O4
SMILES:   OC(=O)c1c2c(cc(cc2)C(O)=O)ccc1
InChI:   InChI=1/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(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)=57.6436 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: 0.00019792  Sterimol/B1: 2.10342  Sterimol/B2: 2.11036  Sterimol/B3: 2.52882
  Sterimol/B4: 6.4862  Sterimol/L: 12.4719 
 
 Surface and Volume Properties
  Accessible surface: 389.611  Positive charged surface: 199.217  Negative charged surface: 179.323  Volume: 189.25
  Hydrophobic surface: 207.961  Hydrophilic surface: 181.65
 
 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


MMs02404557
NCID-ZINC04776027