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CHEMBRIDGE-ZINC02483181

 MMsINC code: MMs00710357
Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C13H12O5/c1-6-8-3-4-10(14)7(2)12(8)18-13(17)9(6)5-11(15)16/h3-4,14H,5H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -2.78727  SlogP: 1.86782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555991  Sterimol/B1: 2.27339  Sterimol/B2: 2.59877  Sterimol/B3: 3.657
  Sterimol/B4: 6.49042  Sterimol/L: 13.3178 
 
 Surface and Volume Properties
  Accessible surface: 435.676  Positive charged surface: 261.285  Negative charged surface: 174.391  Volume: 219.625
  Hydrophobic surface: 255.819  Hydrophilic surface: 179.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00710358
CHEMBRIDGE-ZINC02483181