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CHEMBRIDGE-ZINC01116992

 MMsINC code: MMs00663503
Type: Neutral
Formula: C15H15BrN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C15H15BrN2O3/c16-14-6-5-13(21-14)15(19)17-11-3-1-2-4-12(11)18-7-9-20-10-8-18/h1-6H,7-10H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.2 g/mol  logS: -4.72698  SlogP: 3.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105331  Sterimol/B1: 2.56021  Sterimol/B2: 3.35526  Sterimol/B3: 3.96167
  Sterimol/B4: 9.09723  Sterimol/L: 12.8997 
 
 Surface and Volume Properties
  Accessible surface: 544.059  Positive charged surface: 307.442  Negative charged surface: 236.618  Volume: 287.5
  Hydrophobic surface: 479.165  Hydrophilic surface: 64.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.