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IBS-ZINC03985040

 MMsINC code: MMs01873201
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1CCCOc2c1cc(Oc1c(n[nH]c1C)-c1ccc(OCC)cc1O)cc2
InChI:   InChI=1/C21H22N2O5/c1-3-25-14-5-7-16(17(24)11-14)20-21(13(2)22-23-20)28-15-6-8-18-19(12-15)27-10-4-9-26-18/h5-8,11-12,24H,3-4,9-10H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.77921  SlogP: 4.44302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925715  Sterimol/B1: 2.43508  Sterimol/B2: 3.52167  Sterimol/B3: 4.26681
  Sterimol/B4: 10.6032  Sterimol/L: 15.8988 
 
 Surface and Volume Properties
  Accessible surface: 646.421  Positive charged surface: 460.433  Negative charged surface: 185.988  Volume: 359.25
  Hydrophobic surface: 497.777  Hydrophilic surface: 148.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.