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CHEMBRIDGE-ZINC04986129

 MMsINC code: MMs00819860
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OC(=O)C(Oc1ccccc1)CC)/N
InChI:   InChI=1/C19H22N2O5/c1-4-15(25-14-8-6-5-7-9-14)19(22)26-21-18(20)13-10-11-16(23-2)17(12-13)24-3/h5-12,15H,4H2,1-3H3,(H2,20,21)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.63479  SlogP: 2.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366197  Sterimol/B1: 2.43841  Sterimol/B2: 3.07298  Sterimol/B3: 5.19853
  Sterimol/B4: 6.45609  Sterimol/L: 19.3739 
 
 Surface and Volume Properties
  Accessible surface: 651.05  Positive charged surface: 447.172  Negative charged surface: 203.878  Volume: 339.875
  Hydrophobic surface: 510.475  Hydrophilic surface: 140.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.