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ACROSORGANICS-ZINC00056596

 MMsINC code: MMs00003253
Type: Ionized
Formula: C7H3Br2O3-
SMILES:   Brc1cc(cc(Br)c1O)C(=O)[O-]
InChI:   InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.906 g/mol  logS: -3.43356  SlogP: 1.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79483e-08  Sterimol/B1: 2.16601  Sterimol/B2: 2.16658  Sterimol/B3: 4.05965
  Sterimol/B4: 5.9847  Sterimol/L: 9.94768 
 
 Surface and Volume Properties
  Accessible surface: 362.79  Positive charged surface: 75.9738  Negative charged surface: 286.816  Volume: 173.75
  Hydrophobic surface: 242.994  Hydrophilic surface: 119.796
 
 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:


MMs00003252
ACROSORGANICS-ZINC00056596