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CHEMDIV-ZINC01913340

 MMsINC code: MMs00869415
Type: Ionized
Formula: C23H22ClF3NO3+
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CC(CCC1)C)c(O)cc
2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-5-4-10-28(11-13)12-16-18(29)9-8-15-20(30)19(14-6-2-3-7-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,6-9,13,29H,4-5,10-12H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8831 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: 0.121837  Sterimol/B1: 2.45644  Sterimol/B2: 2.80372  Sterimol/B3: 5.53183
  Sterimol/B4: 9.8379  Sterimol/L: 15.8521 
 
 Surface and Volume Properties
  Accessible surface: 639.932  Positive charged surface: 362.94  Negative charged surface: 276.992  Volume: 392.25
  Hydrophobic surface: 480.876  Hydrophilic surface: 159.056
 
 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:


MMs00869414
CHEMDIV-ZINC01913340