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CHEMBRIDGE-ZINC00680129

 MMsINC code: MMs00640024
Type: Neutral
Formula: C15H14BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cccc(Cl)c1N1CCOCC1
InChI:   InChI=1/C15H14BrClN2O3/c16-13-5-4-12(22-13)15(20)18-11-3-1-2-10(17)14(11)19-6-8-21-9-7-19/h1-5H,6-9H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=158.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.645 g/mol  logS: -5.46127  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989427  Sterimol/B1: 2.55038  Sterimol/B2: 3.3208  Sterimol/B3: 3.99121
  Sterimol/B4: 9.21098  Sterimol/L: 14.1175 
 
 Surface and Volume Properties
  Accessible surface: 562.262  Positive charged surface: 288.108  Negative charged surface: 274.154  Volume: 297.25
  Hydrophobic surface: 498.475  Hydrophilic surface: 63.787
 
 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.