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ENAMINE-ZINC03410542

 MMsINC code: MMs01425435
Type: Ionized
Formula: C16H17ClF3N2O2+
SMILES:   Clc1ccc(NC(=O)C[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.771 g/mol  logS: -5.08417  SlogP: 3.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425313  Sterimol/B1: 2.53901  Sterimol/B2: 3.70543  Sterimol/B3: 4.68602
  Sterimol/B4: 4.69532  Sterimol/L: 18.8372 
 
 Surface and Volume Properties
  Accessible surface: 606.269  Positive charged surface: 308.945  Negative charged surface: 297.324  Volume: 311.125
  Hydrophobic surface: 435.107  Hydrophilic surface: 171.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01425434
ENAMINE-ZINC03410542