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ACROSORGANICS-ZINC03201434

 MMsINC code: MMs00015004
Type: Ionized
Formula: C9H5BrNO2-
SMILES:   Brc1c2c([nH]c1C(=O)[O-])cccc2
InChI:   InChI=1/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.048 g/mol  logS: -3.14794  SlogP: 1.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79732e-08  Sterimol/B1: 2.16579  Sterimol/B2: 2.16621  Sterimol/B3: 4.44141
  Sterimol/B4: 4.65772  Sterimol/L: 11.0028 
 
 Surface and Volume Properties
  Accessible surface: 364.103  Positive charged surface: 128.402  Negative charged surface: 230.416  Volume: 172.75
  Hydrophobic surface: 252.517  Hydrophilic surface: 111.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00015003
ACROSORGANICS-ZINC03201434