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CHEMBRIDGE-ZINC05010346

 MMsINC code: MMs00826118
Type: Ionized
Formula: C24H24ClFNO2+
SMILES:   Clc1cc(ccc1)C1[NH+](CCc2c1cc(OC)c(OC)c2)Cc1cc(F)ccc1
InChI:   InChI=1/C24H23ClFNO2/c1-28-22-13-17-9-10-27(15-16-5-3-8-20(26)11-16)24(21(17)14-23(22)29-2)18-6-4-7-19(25)12-18/h3-8,11-14,24H,9-10,15H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.912 g/mol  logS: -6.08164  SlogP: 4.58877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127141  Sterimol/B1: 2.27733  Sterimol/B2: 4.54219  Sterimol/B3: 4.87988
  Sterimol/B4: 9.83009  Sterimol/L: 16.217 
 
 Surface and Volume Properties
  Accessible surface: 670.512  Positive charged surface: 427.811  Negative charged surface: 242.701  Volume: 396.25
  Hydrophobic surface: 646.774  Hydrophilic surface: 23.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00826117
CHEMBRIDGE-ZINC05010346