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CHEMSTAR-ZINC03149538

 MMsINC code: MMs01084266
Type: Neutral
Formula: C18H11BrN2O2
SMILES:   Brc1cc(C(=O)Nc2ccc(cc2)C#N)c(O)c2c1cccc2
InChI:   InChI=1/C18H11BrN2O2/c19-16-9-15(17(22)14-4-2-1-3-13(14)16)18(23)21-12-7-5-11(10-20)6-8-12/h1-9,22H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.202 g/mol  logS: -6.31212  SlogP: 4.43188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141566  Sterimol/B1: 2.64328  Sterimol/B2: 2.7501  Sterimol/B3: 4.20333
  Sterimol/B4: 5.61845  Sterimol/L: 18.3784 
 
 Surface and Volume Properties
  Accessible surface: 554.146  Positive charged surface: 244.98  Negative charged surface: 298.352  Volume: 299.125
  Hydrophobic surface: 406.57  Hydrophilic surface: 147.576
 
 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.