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IBS-ZINC02300521

 MMsINC code: MMs01827380
Type: Ionized
Formula: C16H7ClFN2O5-
SMILES:   Clc1cc2N(C=C(C(=O)[O-])C(=O)c2cc1[N+](=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C16H8ClFN2O5/c17-12-6-13-10(5-14(12)20(24)25)15(21)11(16(22)23)7-19(13)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.692 g/mol  logS: -5.94785  SlogP: 2.3555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802445  Sterimol/B1: 2.28662  Sterimol/B2: 4.3161  Sterimol/B3: 6.11234
  Sterimol/B4: 6.49961  Sterimol/L: 14.0852 
 
 Surface and Volume Properties
  Accessible surface: 531.145  Positive charged surface: 165.119  Negative charged surface: 366.026  Volume: 280.25
  Hydrophobic surface: 321.667  Hydrophilic surface: 209.478
 
 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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MMs01827379
IBS-ZINC02300521