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CHEMDIV-ZINC02023765

 MMsINC code: MMs00869743
Type: Neutral
Formula: C11H8O4
SMILES:   O1c2c(C=C(C(O)=O)C1=O)cc(cc2)C
InChI:   InChI=1/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.181 g/mol  logS: -3.25035  SlogP: 1.38202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125825  Sterimol/B1: 2.30908  Sterimol/B2: 2.48214  Sterimol/B3: 2.76716
  Sterimol/B4: 5.41688  Sterimol/L: 12.8947 
 
 Surface and Volume Properties
  Accessible surface: 387.174  Positive charged surface: 208.845  Negative charged surface: 178.329  Volume: 180.75
  Hydrophobic surface: 232.336  Hydrophilic surface: 154.838
 
 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


MMs00869744
CHEMDIV-ZINC02023765