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IBS-ZINC05483843

 MMsINC code: MMs01952599
Type: Neutral
Formula: C19H19NO5
SMILES:   o1nc(C)c(c1-c1ccc(OC)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H19NO5/c1-11-18(12-5-8-16(23-3)17(9-12)24-4)19(25-20-11)14-7-6-13(22-2)10-15(14)21/h5-10,21H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -4.95537  SlogP: 4.04842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177705  Sterimol/B1: 2.63195  Sterimol/B2: 2.74141  Sterimol/B3: 5.82699
  Sterimol/B4: 9.95018  Sterimol/L: 13.1355 
 
 Surface and Volume Properties
  Accessible surface: 588.825  Positive charged surface: 435.767  Negative charged surface: 153.058  Volume: 319
  Hydrophobic surface: 491.628  Hydrophilic surface: 97.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.