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PUBCHEM-ZINC01017647

 MMsINC code: MMs02758019
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1ccc(NCC(O)CN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C17H15BrN2O3/c18-11-5-7-12(8-6-11)19-9-13(21)10-20-16(22)14-3-1-2-4-15(14)17(20)23/h1-8,13,19,21H,9-10H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -4.41338  SlogP: 2.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563466  Sterimol/B1: 2.63373  Sterimol/B2: 3.55794  Sterimol/B3: 3.66251
  Sterimol/B4: 4.98521  Sterimol/L: 19.601 
 
 Surface and Volume Properties
  Accessible surface: 582.188  Positive charged surface: 286.451  Negative charged surface: 295.737  Volume: 311
  Hydrophobic surface: 462.088  Hydrophilic surface: 120.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.