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ACROSORGANICS-ZINC00404314

 MMsINC code: MMs00007685
Type: Ionized
Formula: C10H7BrNO2-
SMILES:   Brc1cc2c([nH]cc2CC(=O)[O-])cc1
InChI:   InChI=1/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.075 g/mol  logS: -3.05649  SlogP: 1.22277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638001  Sterimol/B1: 2.94229  Sterimol/B2: 3.27729  Sterimol/B3: 4.76379
  Sterimol/B4: 5.00346  Sterimol/L: 10.8365 
 
 Surface and Volume Properties
  Accessible surface: 395.015  Positive charged surface: 149.014  Negative charged surface: 241.695  Volume: 192.25
  Hydrophobic surface: 264.639  Hydrophilic surface: 130.376
 
 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:


MMs00007684
ACROSORGANICS-ZINC00404314