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CHEMDIV-ZINC01871121

 MMsINC code: MMs00869044
Type: Ionized
Formula: C23H22ClF3NO3+
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CC(CCC1)C)c(O)
cc2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-3-2-10-28(11-13)12-17-18(29)9-8-16-20(30)19(14-4-6-15(24)7-5-14)22(23(25,26)27)31-21(16)17/h4-9,13,29H,2-3,10-12H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.88 g/mol  logS: -6.81639  SlogP: 5.0954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115757  Sterimol/B1: 2.459  Sterimol/B2: 2.85626  Sterimol/B3: 5.31001
  Sterimol/B4: 9.96202  Sterimol/L: 16.8728 
 
 Surface and Volume Properties
  Accessible surface: 646.605  Positive charged surface: 362.334  Negative charged surface: 284.271  Volume: 393.75
  Hydrophobic surface: 482.829  Hydrophilic surface: 163.776
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00869043
CHEMDIV-ZINC01871121