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ASINEX-ZINC00241991

 MMsINC code: MMs00097474
Type: Neutral
Formula: C13H12O5
SMILES:   O1C(=O)C(=Cc2occc2)C(OC12CCCC2)=O
InChI:   InChI=1/C13H12O5/c14-11-10(8-9-4-3-7-16-9)12(15)18-13(17-11)5-1-2-6-13/h3-4,7-8H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.60248  SlogP: 2.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679942  Sterimol/B1: 3.27019  Sterimol/B2: 3.46942  Sterimol/B3: 3.54175
  Sterimol/B4: 5.59551  Sterimol/L: 14.1234 
 
 Surface and Volume Properties
  Accessible surface: 439.301  Positive charged surface: 246.109  Negative charged surface: 193.192  Volume: 219.5
  Hydrophobic surface: 348.472  Hydrophilic surface: 90.829
 
 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.