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ENAMINE-ZINC05104120

 MMsINC code: MMs01586332
Type: Neutral
Formula: C13H13NO5
SMILES:   o1nc(C)c(COC(=O)c2ccc(O)cc2O)c1C
InChI:   InChI=1/C13H13NO5/c1-7-11(8(2)19-14-7)6-18-13(17)10-4-3-9(15)5-12(10)16/h3-5,15-16H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -2.08374  SlogP: 2.32604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155916  Sterimol/B1: 2.03206  Sterimol/B2: 3.27052  Sterimol/B3: 5.03638
  Sterimol/B4: 7.00164  Sterimol/L: 13.8223 
 
 Surface and Volume Properties
  Accessible surface: 486.678  Positive charged surface: 283.394  Negative charged surface: 203.285  Volume: 237.125
  Hydrophobic surface: 332.527  Hydrophilic surface: 154.151
 
 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.