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IBS-ZINC05164836

 MMsINC code: MMs01927162
Type: Neutral
Formula: C21H20N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OCC(C)=C)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H20N2O5/c1-13(2)12-27-16-8-9-17(18(24)10-16)20-19(11-22-23-20)28-15-6-4-14(5-7-15)21(25)26-3/h4-11,24H,1,12H2,2-3H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.58215  SlogP: 4.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268265  Sterimol/B1: 1.969  Sterimol/B2: 3.39951  Sterimol/B3: 3.65909
  Sterimol/B4: 9.54203  Sterimol/L: 20.707 
 
 Surface and Volume Properties
  Accessible surface: 675.38  Positive charged surface: 436.587  Negative charged surface: 238.794  Volume: 358.75
  Hydrophobic surface: 471.783  Hydrophilic surface: 203.597
 
 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.