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PUBCHEM-ZINC04670739

 MMsINC code: MMs03151066
Type: Ionized
Formula: C18H22ClFNO3+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1F)C[NH2+]CCO
InChI:   InChI=1/C18H21ClFNO3/c1-2-23-17-10-13(11-21-7-8-22)9-15(19)18(17)24-12-14-5-3-4-6-16(14)20/h3-6,9-10,21-22H,2,7-8,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.829 g/mol  logS: -4.12359  SlogP: 3.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503733  Sterimol/B1: 2.5367  Sterimol/B2: 3.26608  Sterimol/B3: 3.49642
  Sterimol/B4: 9.22047  Sterimol/L: 18.3341 
 
 Surface and Volume Properties
  Accessible surface: 623.823  Positive charged surface: 404.351  Negative charged surface: 219.472  Volume: 335.375
  Hydrophobic surface: 521.116  Hydrophilic surface: 102.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03151065
PUBCHEM-ZINC04670739