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ASINEX-ZINC00290319

 MMsINC code: MMs00110380
Type: Neutral
Formula: C16H12BrNO2
SMILES:   Brc1cc2c(cc1)C(=O)N(c1ccc(cc1C)C)C2=O
InChI:   InChI=1/C16H12BrNO2/c1-9-3-6-14(10(2)7-9)18-15(19)12-5-4-11(17)8-13(12)16(18)20/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.181 g/mol  logS: -5.48337  SlogP: 3.86654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954664  Sterimol/B1: 3.58622  Sterimol/B2: 3.93761  Sterimol/B3: 4.05694
  Sterimol/B4: 4.82016  Sterimol/L: 16.046 
 
 Surface and Volume Properties
  Accessible surface: 511.912  Positive charged surface: 222.598  Negative charged surface: 289.314  Volume: 272.25
  Hydrophobic surface: 444.862  Hydrophilic surface: 67.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.