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CHEMBLOCK-ZINC04602837

 MMsINC code: MMs00561382
Type: Ionized
Formula: C19H19ClF3N2O2+
SMILES:   Clc1ccc(cc1)C([NH+]1CCOCC1)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H18ClF3N2O2/c20-15-6-4-13(5-7-15)17(25-8-10-27-11-9-25)18(26)24-16-3-1-2-14(12-16)19(21,22)23/h1-7,12,17H,8-11H2,(H,24,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.82 g/mol  logS: -5.31069  SlogP: 3.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142057  Sterimol/B1: 2.35406  Sterimol/B2: 5.86544  Sterimol/B3: 6.61542
  Sterimol/B4: 6.84465  Sterimol/L: 15.1453 
 
 Surface and Volume Properties
  Accessible surface: 633.055  Positive charged surface: 320.93  Negative charged surface: 312.126  Volume: 347.5
  Hydrophobic surface: 480.662  Hydrophilic surface: 152.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00561381
CHEMBLOCK-ZINC04602837