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ENAMINE-ZINC03271368

 MMsINC code: MMs01342774
Type: Neutral
Formula: C17H15ClF3N3O3
SMILES:   Clc1cc(cnc1NC(=O)COC(=O)c1ccc(N(C)C)cc1)C(F)(F)F
InChI:   InChI=1/C17H15ClF3N3O3/c1-24(2)12-5-3-10(4-6-12)16(26)27-9-14(25)23-15-13(18)7-11(8-22-15)17(19,20)21/h3-8H,9H2,1-2H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.772 g/mol  logS: -4.53441  SlogP: 3.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598892  Sterimol/B1: 2.51412  Sterimol/B2: 2.81505  Sterimol/B3: 4.53309
  Sterimol/B4: 5.10916  Sterimol/L: 20.1941 
 
 Surface and Volume Properties
  Accessible surface: 638.661  Positive charged surface: 347.361  Negative charged surface: 291.301  Volume: 326.625
  Hydrophobic surface: 439.982  Hydrophilic surface: 198.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.