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CHEMBRIDGE-ZINC04750573

 MMsINC code: MMs00783993
Type: Neutral
Formula: C16H16BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1Cl
InChI:   InChI=1/C16H16BrClN2O2/c17-15-6-5-14(22-15)16(21)20-9-7-19(8-10-20)11-12-3-1-2-4-13(12)18/h1-6H,7-11H2

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Potential Energy
Epot(MMFF94)=85.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.673 g/mol  logS: -5.12716  SlogP: 3.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650427  Sterimol/B1: 2.85022  Sterimol/B2: 3.31492  Sterimol/B3: 4.16301
  Sterimol/B4: 5.97436  Sterimol/L: 16.7001 
 
 Surface and Volume Properties
  Accessible surface: 566.172  Positive charged surface: 287.821  Negative charged surface: 278.351  Volume: 310.875
  Hydrophobic surface: 525.702  Hydrophilic surface: 40.47
 
 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


MMs00783994
CHEMBRIDGE-ZINC04750573