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ASINEX-ZINC05017683

 MMsINC code: MMs00436740
Type: Neutral
Formula: C11H8O4
SMILES:   O1\C(\c2c(cccc2)C1=O)=C(\C(O)=O)/C
InChI:   InChI=1/C11H8O4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5H,1H3,(H,12,13)/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -2.79338  SlogP: 1.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110338  Sterimol/B1: 2.36795  Sterimol/B2: 2.37716  Sterimol/B3: 2.45518
  Sterimol/B4: 6.76453  Sterimol/L: 12.2798 
 
 Surface and Volume Properties
  Accessible surface: 370.837  Positive charged surface: 199.201  Negative charged surface: 171.636  Volume: 179.125
  Hydrophobic surface: 218.084  Hydrophilic surface: 152.753
 
 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


MMs00436741
ASINEX-ZINC05017683