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NCID-ZINC01734595

 MMsINC code: MMs02356887
Type: Ionized
Formula: C9H6BrCl2O2-
SMILES:   BrC(Cl)(C(Cl)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C9H7BrCl2O2/c10-9(12,8(13)14)7(11)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)/p-1/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.955 g/mol  logS: -4.29478  SlogP: 2.5618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110174  Sterimol/B1: 3.72245  Sterimol/B2: 4.00428  Sterimol/B3: 4.07559
  Sterimol/B4: 4.44137  Sterimol/L: 11.9587 
 
 Surface and Volume Properties
  Accessible surface: 399.908  Positive charged surface: 110.611  Negative charged surface: 289.297  Volume: 208.125
  Hydrophobic surface: 169.788  Hydrophilic surface: 230.12
 
 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:


MMs02356886
NCID-ZINC01734595