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CHEMBRIDGE-ZINC02975325

 MMsINC code: MMs00744285
Type: Neutral
Formula: C13H15BrN2O4
SMILES:   Brc1ccc(NC(=O)COC(=O)C(NC(=O)C)C)cc1
InChI:   InChI=1/C13H15BrN2O4/c1-8(15-9(2)17)13(19)20-7-12(18)16-11-5-3-10(14)4-6-11/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.177 g/mol  logS: -3.59267  SlogP: 1.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022414  Sterimol/B1: 2.27756  Sterimol/B2: 2.54438  Sterimol/B3: 3.85473
  Sterimol/B4: 5.56248  Sterimol/L: 19.4371 
 
 Surface and Volume Properties
  Accessible surface: 566.729  Positive charged surface: 296.994  Negative charged surface: 269.736  Volume: 275.375
  Hydrophobic surface: 417.754  Hydrophilic surface: 148.975
 
 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.