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IFLAB-ZINC01748010

 MMsINC code: MMs01985382
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc(ccc1)C(OCCC)=O
InChI:   InChI=1/C16H15BrN2O3/c1-2-6-22-16(21)11-4-3-5-14(8-11)19-15(20)12-7-13(17)10-18-9-12/h3-5,7-10H,2,6H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.09783  SlogP: 3.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146707  Sterimol/B1: 2.55019  Sterimol/B2: 3.10941  Sterimol/B3: 4.35541
  Sterimol/B4: 7.15597  Sterimol/L: 18.8645 
 
 Surface and Volume Properties
  Accessible surface: 591.474  Positive charged surface: 334.05  Negative charged surface: 257.424  Volume: 302.75
  Hydrophobic surface: 476.486  Hydrophilic surface: 114.988
 
 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.