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MAYBRIDGE-ZINC04390489

 MMsINC code: MMs02174114
Type: Ionized
Formula: C18H14ClF3N3O3-
SMILES:   Clc1cc(cnc1N1CCN(CC1)C(=O)c1ccccc1C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C18H15ClF3N3O3/c19-14-9-11(18(20,21)22)10-23-15(14)24-5-7-25(8-6-24)16(26)12-3-1-2-4-13(12)17(27)28/h1-4,9-10H,5-8H2,(H,27,28)/p-1

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Potential Energy
Epot(MMFF94)=97.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.775 g/mol  logS: -4.36942  SlogP: 2.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755783  Sterimol/B1: 2.31441  Sterimol/B2: 4.10455  Sterimol/B3: 4.88441
  Sterimol/B4: 5.92055  Sterimol/L: 17.0683 
 
 Surface and Volume Properties
  Accessible surface: 587.44  Positive charged surface: 276.102  Negative charged surface: 311.338  Volume: 330.875
  Hydrophobic surface: 372.831  Hydrophilic surface: 214.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02174113
MAYBRIDGE-ZINC04390489