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ACROSORGANICS-ZINC00164560

 MMsINC code: MMs00006199
Type: Ionized
Formula: C9H6BrO2-
SMILES:   Brc1ccc(cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/p-1/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.049 g/mol  logS: -3.21094  SlogP: 1.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01585  Sterimol/B1: 2.24315  Sterimol/B2: 2.40762  Sterimol/B3: 2.4954
  Sterimol/B4: 5.06467  Sterimol/L: 13.2712 
 
 Surface and Volume Properties
  Accessible surface: 373.144  Positive charged surface: 123.648  Negative charged surface: 249.496  Volume: 171.625
  Hydrophobic surface: 263.529  Hydrophilic surface: 109.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00006198
ACROSORGANICS-ZINC00164560