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CHEMDIV-ZINC06743536

 MMsINC code: MMs01008304
Type: Ionized
Formula: C24H32ClFNO2+
SMILES:   Clc1ccc(cc1)C(C(O)(CCCCC)c1ccc(F)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C24H31ClFNO2/c1-2-3-4-13-24(28,20-7-11-22(26)12-8-20)23(18-27-14-16-29-17-15-27)19-5-9-21(25)10-6-19/h5-12,23,28H,2-4,13-18H2,1H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.976 g/mol  logS: -6.12872  SlogP: 4.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143176  Sterimol/B1: 2.71211  Sterimol/B2: 4.16623  Sterimol/B3: 4.22229
  Sterimol/B4: 9.55651  Sterimol/L: 15.8486 
 
 Surface and Volume Properties
  Accessible surface: 703.56  Positive charged surface: 477.12  Negative charged surface: 226.44  Volume: 422.625
  Hydrophobic surface: 634.365  Hydrophilic surface: 69.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01008303
CHEMDIV-ZINC06743536