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NCID-ZINC01651196

 MMsINC code: MMs02290681
Type: Neutral
Formula: C11H11BrN2O4
SMILES:   Brc1cc2c(N(COCCO)C(=O)NC2=O)cc1
InChI:   InChI=1/C11H11BrN2O4/c12-7-1-2-9-8(5-7)10(16)13-11(17)14(9)6-18-4-3-15/h1-2,5,15H,3-4,6H2,(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.123 g/mol  logS: -2.5679  SlogP: 1.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180444  Sterimol/B1: 2.77686  Sterimol/B2: 3.37102  Sterimol/B3: 4.00743
  Sterimol/B4: 6.99639  Sterimol/L: 12.7712 
 
 Surface and Volume Properties
  Accessible surface: 467.842  Positive charged surface: 258.153  Negative charged surface: 209.689  Volume: 236.625
  Hydrophobic surface: 293.436  Hydrophilic surface: 174.406
 
 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.