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PUBCHEM-ZINC01095505

 MMsINC code: MMs02768844
Type: Neutral
Formula: C20H13BrN2O2
SMILES:   Brc1ccc(NC(=O)\C(=C/c2c3c(ccc2O)cccc3)\C#N)cc1
InChI:   InChI=1/C20H13BrN2O2/c21-15-6-8-16(9-7-15)23-20(25)14(12-22)11-18-17-4-2-1-3-13(17)5-10-19(18)24/h1-11,24H,(H,23,25)/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.24 g/mol  logS: -6.85397  SlogP: 4.85358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270206  Sterimol/B1: 2.54781  Sterimol/B2: 2.86677  Sterimol/B3: 6.16988
  Sterimol/B4: 9.25976  Sterimol/L: 13.5912 
 
 Surface and Volume Properties
  Accessible surface: 592.987  Positive charged surface: 272.046  Negative charged surface: 314.141  Volume: 329.375
  Hydrophobic surface: 459.476  Hydrophilic surface: 133.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.