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PUBCHEM-ZINC02117314

 MMsINC code: MMs02873547
Type: Neutral
Formula: C17H15BrN2O5
SMILES:   Brc1cc(ccc1)C(=O)N\C(=C\c1occc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C17H15BrN2O5/c1-10(17(23)24)19-16(22)14(9-13-6-3-7-25-13)20-15(21)11-4-2-5-12(18)8-11/h2-10H,1H3,(H,19,22)(H,20,21)(H,23,24)/b14-9-/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.22 g/mol  logS: -5.20786  SlogP: 2.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760204  Sterimol/B1: 3.08728  Sterimol/B2: 3.38415  Sterimol/B3: 4.92114
  Sterimol/B4: 8.73172  Sterimol/L: 16.2553 
 
 Surface and Volume Properties
  Accessible surface: 616.461  Positive charged surface: 281.121  Negative charged surface: 335.339  Volume: 328.875
  Hydrophobic surface: 442.375  Hydrophilic surface: 174.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02873548
PUBCHEM-ZINC02117314