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IBS-ZINC05164152

 MMsINC code: MMs01926588
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OCC(C)=C)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H22N2O5/c1-4-27-22(26)15-5-7-16(8-6-15)29-20-12-23-24-21(20)18-10-9-17(11-19(18)25)28-13-14(2)3/h5-12,25H,2,4,13H2,1,3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=111.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.90936  SlogP: 4.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271921  Sterimol/B1: 2.34945  Sterimol/B2: 3.30365  Sterimol/B3: 5.15316
  Sterimol/B4: 8.83885  Sterimol/L: 21.7849 
 
 Surface and Volume Properties
  Accessible surface: 712.575  Positive charged surface: 454.139  Negative charged surface: 258.436  Volume: 375.75
  Hydrophobic surface: 484.744  Hydrophilic surface: 227.831
 
 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.