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PUBCHEM-ZINC02898882

 MMsINC code: MMs02956110
Type: Neutral
Formula: C19H17BrN2O5
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC(O)=O
InChI:   InChI=1/C19H17BrN2O5/c1-27-15-8-2-12(3-9-15)10-16(19(26)21-11-17(23)24)22-18(25)13-4-6-14(20)7-5-13/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.258 g/mol  logS: -5.17946  SlogP: 2.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419722  Sterimol/B1: 2.05281  Sterimol/B2: 2.8726  Sterimol/B3: 3.47452
  Sterimol/B4: 12.1696  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 643.567  Positive charged surface: 335.301  Negative charged surface: 308.266  Volume: 355.375
  Hydrophobic surface: 460.257  Hydrophilic surface: 183.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02956111
PUBCHEM-ZINC02898882