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NCID-ZINC01579816

 MMsINC code: MMs02237540
Type: Ionized
Formula: C8H5BrCl3N2O4-
SMILES:   Brc1nocc1CC(NC(=O)C(Cl)(Cl)Cl)C(=O)[O-]
InChI:   InChI=1/C8H6BrCl3N2O4/c9-5-3(2-18-14-5)1-4(6(15)16)13-7(17)8(10,11)12/h2,4H,1H2,(H,13,17)(H,15,16)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.401 g/mol  logS: -4.30453  SlogP: 1.00437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264997  Sterimol/B1: 2.3974  Sterimol/B2: 2.88525  Sterimol/B3: 5.42595
  Sterimol/B4: 7.08534  Sterimol/L: 11.5405 
 
 Surface and Volume Properties
  Accessible surface: 460.77  Positive charged surface: 77.4672  Negative charged surface: 383.303  Volume: 244.625
  Hydrophobic surface: 166.668  Hydrophilic surface: 294.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02237539
NCID-ZINC01579816