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PUBCHEM-ZINC05989838

 MMsINC code: MMs03479582
Type: Neutral
Formula: C14H17BrN2O5
SMILES:   Brc1ccc(OCC(OCC(=O)NC(=O)NC(C)C)=O)cc1
InChI:   InChI=1/C14H17BrN2O5/c1-9(2)16-14(20)17-12(18)7-22-13(19)8-21-11-5-3-10(15)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.203 g/mol  logS: -3.98934  SlogP: 1.6053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135451  Sterimol/B1: 2.21195  Sterimol/B2: 2.98523  Sterimol/B3: 4.28088
  Sterimol/B4: 4.83209  Sterimol/L: 21.9324 
 
 Surface and Volume Properties
  Accessible surface: 623.193  Positive charged surface: 346.528  Negative charged surface: 276.665  Volume: 302.125
  Hydrophobic surface: 426.446  Hydrophilic surface: 196.747
 
 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: no related molecules available.