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ASINEX-ZINC01329563

 MMsINC code: MMs00236710
Type: Ionized
Formula: C12H7ClFN2O2-
SMILES:   Clc1cc(Nc2ncccc2C(=O)[O-])ccc1F
InChI:   InChI=1/C12H8ClFN2O2/c13-9-6-7(3-4-10(9)14)16-11-8(12(17)18)2-1-5-15-11/h1-6H,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.651 g/mol  logS: -3.31744  SlogP: 1.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27852e-07  Sterimol/B1: 2.09816  Sterimol/B2: 2.09846  Sterimol/B3: 3.71971
  Sterimol/B4: 6.01209  Sterimol/L: 12.9958 
 
 Surface and Volume Properties
  Accessible surface: 440.804  Positive charged surface: 190.999  Negative charged surface: 249.804  Volume: 219.375
  Hydrophobic surface: 346.082  Hydrophilic surface: 94.722
 
 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:


MMs00236709
ASINEX-ZINC01329563