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CHEMBRIDGE-ZINC04845486

 MMsINC code: MMs00801915
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1cc(C)c(OCC(O\N=C(/N)\c2ccc(OC)cc2)=O)cc1
InChI:   InChI=1/C17H17BrN2O4/c1-11-9-13(18)5-8-15(11)23-10-16(21)24-20-17(19)12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -5.30629  SlogP: 3.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428016  Sterimol/B1: 2.11383  Sterimol/B2: 2.37767  Sterimol/B3: 2.5122
  Sterimol/B4: 7.3986  Sterimol/L: 21.4229 
 
 Surface and Volume Properties
  Accessible surface: 636.036  Positive charged surface: 360.475  Negative charged surface: 275.561  Volume: 324.625
  Hydrophobic surface: 515.441  Hydrophilic surface: 120.595
 
 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.