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IBS-ZINC06755474

 MMsINC code: MMs01967832
Type: Neutral
Formula: C19H19NO4
SMILES:   o1nc(C)c(-c2ccccc2OC)c1-c1ccc(OCC)cc1O
InChI:   InChI=1/C19H19NO4/c1-4-23-13-9-10-14(16(21)11-13)19-18(12(2)20-24-19)15-7-5-6-8-17(15)22-3/h5-11,21H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -5.2322  SlogP: 4.42992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155907  Sterimol/B1: 4.6204  Sterimol/B2: 4.71482  Sterimol/B3: 5.20322
  Sterimol/B4: 6.67083  Sterimol/L: 15.0246 
 
 Surface and Volume Properties
  Accessible surface: 582.23  Positive charged surface: 391.911  Negative charged surface: 190.318  Volume: 311.125
  Hydrophobic surface: 482.184  Hydrophilic surface: 100.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.