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PUBCHEM-ZINC05417053

 MMsINC code: MMs03262456
Type: Neutral
Formula: C18H17BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OC)cc2)c(OC(=O)CC)cc1
InChI:   InChI=1/C18H17BrN2O4/c1-3-17(22)25-16-9-6-14(19)10-13(16)11-20-21-18(23)12-4-7-15(24-2)8-5-12/h4-11H,3H2,1-2H3,(H,21,23)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.248 g/mol  logS: -5.23421  SlogP: 3.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390398  Sterimol/B1: 2.10743  Sterimol/B2: 2.37518  Sterimol/B3: 4.52292
  Sterimol/B4: 9.35655  Sterimol/L: 18.5324 
 
 Surface and Volume Properties
  Accessible surface: 633.139  Positive charged surface: 347.623  Negative charged surface: 285.517  Volume: 338.875
  Hydrophobic surface: 522.92  Hydrophilic surface: 110.219
 
 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.