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CHEMDIV-ZINC00043545

 MMsINC code: MMs00829776
Type: Ionized
Formula: C9H7BrNO3-
SMILES:   Brc1ccccc1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C9H8BrNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.063 g/mol  logS: -2.87769  SlogP: -0.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061805  Sterimol/B1: 2.52882  Sterimol/B2: 2.92549  Sterimol/B3: 3.42505
  Sterimol/B4: 6.68025  Sterimol/L: 12.7879 
 
 Surface and Volume Properties
  Accessible surface: 406.794  Positive charged surface: 165.031  Negative charged surface: 241.762  Volume: 191
  Hydrophobic surface: 277.459  Hydrophilic surface: 129.335
 
 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:


MMs00829775
CHEMDIV-ZINC00043545