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PUBCHEM-ZINC05248506

 MMsINC code: MMs03227834
Type: Ionized
Formula: C14H19ClF3N2O2+
SMILES:   Clc1cc(cnc1OCC(O)C[NH+]1CCCCC1)C(F)(F)F
InChI:   InChI=1/C14H18ClF3N2O2/c15-12-6-10(14(16,17)18)7-19-13(12)22-9-11(21)8-20-4-2-1-3-5-20/h6-7,11,21H,1-5,8-9H2/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.765 g/mol  logS: -2.70433  SlogP: 1.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374223  Sterimol/B1: 3.15216  Sterimol/B2: 3.72206  Sterimol/B3: 3.9608
  Sterimol/B4: 4.78725  Sterimol/L: 17.6536 
 
 Surface and Volume Properties
  Accessible surface: 558.746  Positive charged surface: 341.764  Negative charged surface: 216.982  Volume: 289
  Hydrophobic surface: 393.657  Hydrophilic surface: 165.089
 
 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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MMs03227833
PUBCHEM-ZINC05248506