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APOLLO-ZINC01737468

 MMsINC code: MMs00049947
Type: Ionized
Formula: C9H6Br2NO4-
SMILES:   BrC(C(Br)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7Br2NO4/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)12(15)16/h1-4,7-8H,(H,13,14)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.958 g/mol  logS: -4.59202  SlogP: 2.0596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077693  Sterimol/B1: 2.48809  Sterimol/B2: 4.39119  Sterimol/B3: 4.64297
  Sterimol/B4: 5.05831  Sterimol/L: 13.0669 
 
 Surface and Volume Properties
  Accessible surface: 429.879  Positive charged surface: 98.5184  Negative charged surface: 331.36  Volume: 221.375
  Hydrophobic surface: 127.85  Hydrophilic surface: 302.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00049946
APOLLO-ZINC01737468