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ASINEX-ZINC00251635

 MMsINC code: MMs00099800
Type: Ionized
Formula: C11H10BrN2O3-
SMILES:   Brc1cc(cnc1)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H11BrN2O3/c12-8-4-7(5-13-6-8)10(15)14-3-1-2-9(14)11(16)17/h4-6,9H,1-3H2,(H,16,17)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.116 g/mol  logS: -2.06594  SlogP: 0.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178116  Sterimol/B1: 3.609  Sterimol/B2: 3.92954  Sterimol/B3: 4.27015
  Sterimol/B4: 4.34812  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 447.114  Positive charged surface: 224.967  Negative charged surface: 222.147  Volume: 227.25
  Hydrophobic surface: 322.052  Hydrophilic surface: 125.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00099799
ASINEX-ZINC00251635