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MAYBRIDGE-ZINC04389931

 MMsINC code: MMs02173817
Type: Ionized
Formula: C19H22F3N2O3+
SMILES:   FC(F)(F)c1ccc(cc1)C[NH2+]CC(O)COc1ccccc1NC(=O)C
InChI:   InChI=1/C19H21F3N2O3/c1-13(25)24-17-4-2-3-5-18(17)27-12-16(26)11-23-10-14-6-8-15(9-7-14)19(20,21)22/h2-9,16,23,26H,10-12H2,1H3,(H,24,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.39 g/mol  logS: -4.00917  SlogP: 2.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030028  Sterimol/B1: 2.39403  Sterimol/B2: 3.04864  Sterimol/B3: 3.88504
  Sterimol/B4: 8.87766  Sterimol/L: 19.9506 
 
 Surface and Volume Properties
  Accessible surface: 664.178  Positive charged surface: 372.67  Negative charged surface: 291.508  Volume: 348.25
  Hydrophobic surface: 461.561  Hydrophilic surface: 202.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02173816
MAYBRIDGE-ZINC04389931