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ENAMINE-ZINC03410542

 MMsINC code: MMs01425434
Type: Neutral
Formula: C16H16ClF3N2O2
SMILES:   Clc1ccc(NC(=O)CN(Cc2oc(cc2)C)C)cc1C(F)(F)F
InChI:   InChI=1/C16H16ClF3N2O2/c1-10-3-5-12(24-10)8-22(2)9-15(23)21-11-4-6-14(17)13(7-11)16(18,19)20/h3-7H,8-9H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.763 g/mol  logS: -5.10856  SlogP: 4.90862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054249  Sterimol/B1: 2.50754  Sterimol/B2: 3.7776  Sterimol/B3: 4.62508
  Sterimol/B4: 5.20894  Sterimol/L: 18.4855 
 
 Surface and Volume Properties
  Accessible surface: 584.976  Positive charged surface: 298.612  Negative charged surface: 286.364  Volume: 302.5
  Hydrophobic surface: 441.175  Hydrophilic surface: 143.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01425435
ENAMINE-ZINC03410542