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ENAMINE-ZINC03357015

 MMsINC code: MMs01393371
Type: Ionized
Formula: C11H7ClFN2O2-
SMILES:   Clc1n(nc(C)c1C(=O)[O-])-c1ccc(F)cc1
InChI:   InChI=1/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.64 g/mol  logS: -3.42256  SlogP: 1.33672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192485  Sterimol/B1: 2.29166  Sterimol/B2: 2.45498  Sterimol/B3: 3.13346
  Sterimol/B4: 6.45029  Sterimol/L: 13.2535 
 
 Surface and Volume Properties
  Accessible surface: 420.165  Positive charged surface: 164.126  Negative charged surface: 256.039  Volume: 207
  Hydrophobic surface: 329.332  Hydrophilic surface: 90.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01393370
ENAMINE-ZINC03357015