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CHEMBRIDGE-ZINC04046486

 MMsINC code: MMs00760748
Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C13H12O5/c1-7-9-4-3-8(17-2)5-11(9)18-13(16)10(7)6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.03913  SlogP: 1.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463052  Sterimol/B1: 2.09238  Sterimol/B2: 2.40423  Sterimol/B3: 3.82262
  Sterimol/B4: 6.41556  Sterimol/L: 14.9378 
 
 Surface and Volume Properties
  Accessible surface: 440.696  Positive charged surface: 277.902  Negative charged surface: 162.794  Volume: 220.25
  Hydrophobic surface: 286.419  Hydrophilic surface: 154.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00760749
CHEMBRIDGE-ZINC04046486