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NCID-ZINC05575057

 MMsINC code: MMs02477284
Type: Neutral
Formula: C15H14ClF3N2O6
SMILES:   ClC1OC(C)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(NC(=O)C(F)(F)F)C1
InChI:   InChI=1/C15H14ClF3N2O6/c1-7-12(10(6-11(16)26-7)20-14(23)15(17,18)19)27-13(22)8-2-4-9(5-3-8)21(24)25/h2-5,7,10-12H,6H2,1H3,(H,20,23)/t7-,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.732 g/mol  logS: -5.27887  SlogP: 3.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166711  Sterimol/B1: 2.52512  Sterimol/B2: 2.9752  Sterimol/B3: 6.37419
  Sterimol/B4: 9.10168  Sterimol/L: 15.0875 
 
 Surface and Volume Properties
  Accessible surface: 592.724  Positive charged surface: 209.056  Negative charged surface: 383.668  Volume: 310.875
  Hydrophobic surface: 247.097  Hydrophilic surface: 345.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.