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ASINEX-ZINC00247923

 MMsINC code: MMs00098918
Type: Ionized
Formula: C13H11BrNO3-
SMILES:   Brc1cc2c(NC(C)=C(CCC(=O)[O-])C2=O)cc1
InChI:   InChI=1/C13H12BrNO3/c1-7-9(3-5-12(16)17)13(18)10-6-8(14)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.139 g/mol  logS: -3.33393  SlogP: 1.8614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506579  Sterimol/B1: 2.11848  Sterimol/B2: 2.7174  Sterimol/B3: 3.42168
  Sterimol/B4: 7.18369  Sterimol/L: 14.3155 
 
 Surface and Volume Properties
  Accessible surface: 474.22  Positive charged surface: 205.598  Negative charged surface: 268.622  Volume: 246
  Hydrophobic surface: 331.593  Hydrophilic surface: 142.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00098917
ASINEX-ZINC00247923