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CHEMDIV-ZINC01913344

 MMsINC code: MMs00869416
Type: Neutral
Formula: C23H21ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CC(CCC1)C)c(O)cc2
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/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=105.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.872 g/mol  logS: -6.84078  SlogP: 6.5125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965775  Sterimol/B1: 2.12626  Sterimol/B2: 3.92845  Sterimol/B3: 4.59438
  Sterimol/B4: 8.76474  Sterimol/L: 17.1356 
 
 Surface and Volume Properties
  Accessible surface: 667.485  Positive charged surface: 366.18  Negative charged surface: 301.305  Volume: 384.625
  Hydrophobic surface: 495.993  Hydrophilic surface: 171.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00869417
CHEMDIV-ZINC01913344