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NCID-ZINC01734597

 MMsINC code: MMs02356891
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)=58.2281 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: 0.111512  Sterimol/B1: 3.65783  Sterimol/B2: 3.7721  Sterimol/B3: 4.24124
  Sterimol/B4: 4.3831  Sterimol/L: 11.9403 
 
 Surface and Volume Properties
  Accessible surface: 397.854  Positive charged surface: 110.326  Negative charged surface: 287.528  Volume: 209
  Hydrophobic surface: 170.128  Hydrophilic surface: 227.726
 
 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:


MMs02356890
NCID-ZINC01734597