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ENAMINE-ZINC01453917

 MMsINC code: MMs01240324
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1cc(\C=C(/C(=O)Nc2cc(O)ccc2)\C#N)c(O)cc1
InChI:   InChI=1/C16H11BrN2O3/c17-12-4-5-15(21)10(7-12)6-11(9-18)16(22)19-13-2-1-3-14(20)8-13/h1-8,20-21H,(H,19,22)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -4.61414  SlogP: 3.40598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404168  Sterimol/B1: 2.3586  Sterimol/B2: 3.73741  Sterimol/B3: 4.81705
  Sterimol/B4: 5.32234  Sterimol/L: 16.5423 
 
 Surface and Volume Properties
  Accessible surface: 549.427  Positive charged surface: 253.609  Negative charged surface: 295.818  Volume: 287.5
  Hydrophobic surface: 363.552  Hydrophilic surface: 185.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.