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ASINEX-ZINC00091118

 MMsINC code: MMs00073346
Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -2.50872  SlogP: 1.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470913  Sterimol/B1: 2.17317  Sterimol/B2: 2.58859  Sterimol/B3: 3.44494
  Sterimol/B4: 6.46259  Sterimol/L: 14.8895 
 
 Surface and Volume Properties
  Accessible surface: 442.675  Positive charged surface: 244.993  Negative charged surface: 197.683  Volume: 220.125
  Hydrophobic surface: 238.866  Hydrophilic surface: 203.809
 
 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


MMs00073347
ASINEX-ZINC00091118