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PUBCHEM-ZINC06556622

 MMsINC code: MMs03794527
Type: Neutral
Formula: C12H12O5
SMILES:   O1C(=CC=2C(C(=O)C(OC)=C(OC)C=2)=C1O)C
InChI:   InChI=1/C12H12O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h4-5,14H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.223 g/mol  logS: -2.57887  SlogP: 1.7035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481592  Sterimol/B1: 2.89325  Sterimol/B2: 3.27182  Sterimol/B3: 4.16111
  Sterimol/B4: 5.41153  Sterimol/L: 12.7902 
 
 Surface and Volume Properties
  Accessible surface: 443.649  Positive charged surface: 323.563  Negative charged surface: 114.693  Volume: 215
  Hydrophobic surface: 353.101  Hydrophilic surface: 90.548
 
 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: no related molecules available.