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IBS-ZINC05389290

 MMsINC code: MMs01945219
Type: Neutral
Formula: C20H21NO5
SMILES:   o1nc(C)c(c1-c1ccc(OCC)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21NO5/c1-5-25-14-7-8-15(16(22)11-14)20-19(12(2)21-26-20)13-6-9-17(23-3)18(10-13)24-4/h6-11,22H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -5.28258  SlogP: 4.43852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139355  Sterimol/B1: 4.34983  Sterimol/B2: 4.43493  Sterimol/B3: 5.43898
  Sterimol/B4: 7.50219  Sterimol/L: 14.4584 
 
 Surface and Volume Properties
  Accessible surface: 620.926  Positive charged surface: 446.784  Negative charged surface: 174.142  Volume: 334.375
  Hydrophobic surface: 504.641  Hydrophilic surface: 116.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.