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IBS-ZINC05210309

 MMsINC code: MMs01931583
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC(C)=C)cc1O)c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O4/c1-13(2)12-26-17-9-10-18(19(24)11-17)20-21(14(3)22-23-20)27-16-7-5-15(25-4)6-8-16/h5-11,24H,1,12H2,2-4H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.56419  SlogP: 4.84652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107193  Sterimol/B1: 3.20863  Sterimol/B2: 3.72069  Sterimol/B3: 5.11985
  Sterimol/B4: 9.10371  Sterimol/L: 16.2432 
 
 Surface and Volume Properties
  Accessible surface: 657.557  Positive charged surface: 435.294  Negative charged surface: 222.262  Volume: 356.125
  Hydrophobic surface: 499.223  Hydrophilic surface: 158.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.