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CHEMBRIDGE-ZINC01768743

 MMsINC code: MMs00695794
Type: Neutral
Formula: C19H20BrNO4
SMILES:   Brc1ccccc1OCC(=O)Nc1cc(ccc1)C(OCCCC)=O
InChI:   InChI=1/C19H20BrNO4/c1-2-3-11-24-19(23)14-7-6-8-15(12-14)21-18(22)13-25-17-10-5-4-9-16(17)20/h4-10,12H,2-3,11,13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.276 g/mol  logS: -5.94801  SlogP: 4.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121017  Sterimol/B1: 2.72549  Sterimol/B2: 3.57886  Sterimol/B3: 4.18189
  Sterimol/B4: 7.46768  Sterimol/L: 21.4986 
 
 Surface and Volume Properties
  Accessible surface: 678.361  Positive charged surface: 387.392  Negative charged surface: 290.969  Volume: 350.125
  Hydrophobic surface: 570.443  Hydrophilic surface: 107.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.