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IBS-ZINC06661938

 MMsINC code: MMs01962313
Type: Neutral
Formula: C16H17BrN2O4
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(OC)ccc1N1CCOCC1
InChI:   InChI=1/C16H17BrN2O4/c1-21-11-2-3-13(19-6-8-22-9-7-19)12(10-11)18-16(20)14-4-5-15(17)23-14/h2-5,10H,6-9H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.226 g/mol  logS: -4.77736  SlogP: 3.1396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939657  Sterimol/B1: 2.49744  Sterimol/B2: 3.48684  Sterimol/B3: 3.82103
  Sterimol/B4: 9.36252  Sterimol/L: 15.3021 
 
 Surface and Volume Properties
  Accessible surface: 593.228  Positive charged surface: 368.896  Negative charged surface: 224.333  Volume: 312
  Hydrophobic surface: 517.382  Hydrophilic surface: 75.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.