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CHEMBLOCK-ZINC01058956

 MMsINC code: MMs00511576
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1cc(OCC)c(O)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-2-22-15-9-11(3-8-14(15)20)10-18-19-16(21)12-4-6-13(17)7-5-12/h3-10,20H,2H2,1H3,(H,19,21)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.64418  SlogP: 3.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00454004  Sterimol/B1: 2.37828  Sterimol/B2: 2.38397  Sterimol/B3: 2.56872
  Sterimol/B4: 7.54245  Sterimol/L: 19.2393 
 
 Surface and Volume Properties
  Accessible surface: 599.502  Positive charged surface: 316.623  Negative charged surface: 282.878  Volume: 302.75
  Hydrophobic surface: 447.265  Hydrophilic surface: 152.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00511577
CHEMBLOCK-ZINC01058956