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IBS-ZINC00538157

 MMsINC code: MMs01750087
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccccc1OCC
InChI:   InChI=1/C19H20N2O4/c1-4-24-16-7-5-6-8-17(16)25-19-12(2)20-21-18(19)14-10-9-13(23-3)11-15(14)22/h5-11,22H,4H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.37822  SlogP: 4.29032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236  Sterimol/B1: 2.13408  Sterimol/B2: 2.95169  Sterimol/B3: 7.31631
  Sterimol/B4: 9.4432  Sterimol/L: 12.702 
 
 Surface and Volume Properties
  Accessible surface: 601.73  Positive charged surface: 416.563  Negative charged surface: 185.167  Volume: 325
  Hydrophobic surface: 466.74  Hydrophilic surface: 134.99
 
 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.