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CHEMBRIDGE-ZINC00756496

 MMsINC code: MMs00643911
Type: Neutral
Formula: C16H10ClF3N2O4
SMILES:   Clc1ccc(cc1NC(=O)\C=C(/O)\c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C16H10ClF3N2O4/c17-12-6-3-10(16(18,19)20)7-13(12)21-15(24)8-14(23)9-1-4-11(5-2-9)22(25)26/h1-8,23H,(H,21,24)/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.713 g/mol  logS: -6.11584  SlogP: 5.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126638  Sterimol/B1: 2.26795  Sterimol/B2: 2.78334  Sterimol/B3: 3.23642
  Sterimol/B4: 7.02623  Sterimol/L: 17.9697 
 
 Surface and Volume Properties
  Accessible surface: 570.106  Positive charged surface: 182.756  Negative charged surface: 387.35  Volume: 295
  Hydrophobic surface: 324.949  Hydrophilic surface: 245.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00643913
CHEMBRIDGE-ZINC00756496


MMs00643914
CHEMBRIDGE-ZINC00756496


MMs00643912
CHEMBRIDGE-ZINC00756496


MMs00643915
CHEMBRIDGE-ZINC00756496