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PUBCHEM-ZINC04552188

 MMsINC code: MMs03133263
Type: Tautomer
Formula: C14H14O5
SMILES:   O1c2c(ccc(OC(=O)C)c2)C(O)=C(C(=O)C)C1C
InChI:   InChI=1/C14H14O5/c1-7(15)13-8(2)18-12-6-10(19-9(3)16)4-5-11(12)14(13)17/h4-6,8,17H,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -2.76659  SlogP: 2.2509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473585  Sterimol/B1: 2.10876  Sterimol/B2: 2.50589  Sterimol/B3: 4.0739
  Sterimol/B4: 6.31895  Sterimol/L: 15.0793 
 
 Surface and Volume Properties
  Accessible surface: 468.699  Positive charged surface: 274.946  Negative charged surface: 193.754  Volume: 239
  Hydrophobic surface: 324.253  Hydrophilic surface: 144.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03133260
PUBCHEM-ZINC04552188