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CHEMBLOCK-ZINC00062050

 MMsINC code: MMs00492358
Type: Neutral
Formula: C13H12O5
SMILES:   O1C(=O)C(=C\C=C\c2occc2)C(OC1(C)C)=O
InChI:   InChI=1/C13H12O5/c1-13(2)17-11(14)10(12(15)18-13)7-3-5-9-6-4-8-16-9/h3-8H,1-2H3/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.8068  SlogP: 2.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415673  Sterimol/B1: 2.1093  Sterimol/B2: 3.86589  Sterimol/B3: 4.84975
  Sterimol/B4: 4.87618  Sterimol/L: 15.5156 
 
 Surface and Volume Properties
  Accessible surface: 469.33  Positive charged surface: 229.462  Negative charged surface: 239.868  Volume: 227.25
  Hydrophobic surface: 325.837  Hydrophilic surface: 143.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.