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ENAMINE-ZINC06550953

 MMsINC code: MMs01671424
Type: Neutral
Formula: C18H14BrClN2O2
SMILES:   Brc1ccc(cc1)C(OCc1c(nn(c1Cl)-c1ccccc1)C)=O
InChI:   InChI=1/C18H14BrClN2O2/c1-12-16(11-24-18(23)13-7-9-14(19)10-8-13)17(20)22(21-12)15-5-3-2-4-6-15/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=84.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.679 g/mol  logS: -6.13775  SlogP: 5.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099893  Sterimol/B1: 2.45499  Sterimol/B2: 2.53155  Sterimol/B3: 5.64034
  Sterimol/B4: 8.12222  Sterimol/L: 18.0687 
 
 Surface and Volume Properties
  Accessible surface: 618.539  Positive charged surface: 260.658  Negative charged surface: 357.881  Volume: 333.5
  Hydrophobic surface: 567.849  Hydrophilic surface: 50.69
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.