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IFLAB-ZINC01772232

 MMsINC code: MMs01985544
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(OCCOCC)=O
InChI:   InChI=1/C17H17BrN2O4/c1-2-23-7-8-24-17(22)12-3-5-15(6-4-12)20-16(21)13-9-14(18)11-19-10-13/h3-6,9-11H,2,7-8H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -4.0387  SlogP: 3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310409  Sterimol/B1: 2.25272  Sterimol/B2: 2.93575  Sterimol/B3: 4.24191
  Sterimol/B4: 7.24204  Sterimol/L: 20.3479 
 
 Surface and Volume Properties
  Accessible surface: 643.964  Positive charged surface: 388.974  Negative charged surface: 254.99  Volume: 326.875
  Hydrophobic surface: 524.864  Hydrophilic surface: 119.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.