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CHEMBRIDGE-ZINC04833819

 MMsINC code: MMs00795899
Type: Neutral
Formula: C18H14BrNO3
SMILES:   Brc1cc(\C=C\C=2OC(=O)c3c(N=2)cccc3)c(OCC)cc1
InChI:   InChI=1/C18H14BrNO3/c1-2-22-16-9-8-13(19)11-12(16)7-10-17-20-15-6-4-3-5-14(15)18(21)23-17/h3-11H,2H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.218 g/mol  logS: -6.48896  SlogP: 4.7616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748185  Sterimol/B1: 2.01  Sterimol/B2: 2.39534  Sterimol/B3: 2.82226
  Sterimol/B4: 10.3783  Sterimol/L: 15.8494 
 
 Surface and Volume Properties
  Accessible surface: 596.611  Positive charged surface: 289.282  Negative charged surface: 307.329  Volume: 312
  Hydrophobic surface: 495.902  Hydrophilic surface: 100.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.