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IFLAB-ZINC00086615

 MMsINC code: MMs01973493
Type: Ionized
Formula: C10H7BrNO2-
SMILES:   BrC(Cc1ccccc1C(=O)[O-])C#N
InChI:   InChI=1/C10H8BrNO2/c11-8(6-12)5-7-3-1-2-4-9(7)10(13)14/h1-4,8H,5H2,(H,13,14)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.075 g/mol  logS: -3.12066  SlogP: 1.29955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850711  Sterimol/B1: 2.81449  Sterimol/B2: 2.83218  Sterimol/B3: 3.70037
  Sterimol/B4: 6.5849  Sterimol/L: 12.1288 
 
 Surface and Volume Properties
  Accessible surface: 394.068  Positive charged surface: 141.998  Negative charged surface: 252.07  Volume: 196
  Hydrophobic surface: 179.828  Hydrophilic surface: 214.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01973492
IFLAB-ZINC00086615