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ENAMINE-ZINC06550368

 MMsINC code: MMs01671081
Type: Neutral
Formula: C20H23ClFN2O3+
SMILES:   Clc1cc(F)ccc1OCC(=O)NCC1OCC[NH+](C1)Cc1ccccc1
InChI:   InChI=1/C20H22ClFN2O3/c21-18-10-16(22)6-7-19(18)27-14-20(25)23-11-17-13-24(8-9-26-17)12-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H,23,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.866 g/mol  logS: -4.56998  SlogP: 1.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565264  Sterimol/B1: 2.90629  Sterimol/B2: 3.41591  Sterimol/B3: 5.73301
  Sterimol/B4: 6.04246  Sterimol/L: 20.9888 
 
 Surface and Volume Properties
  Accessible surface: 678.814  Positive charged surface: 417.529  Negative charged surface: 261.285  Volume: 368.25
  Hydrophobic surface: 590.536  Hydrophilic surface: 88.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01671082
ENAMINE-ZINC06550368