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IBS-ZINC01747797

 MMsINC code: MMs01772446
Type: Neutral
Formula: C23H21ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H21ClF3NO3/c1-13-6-4-5-11-28(13)12-16-18(29)10-9-15-20(30)19(14-7-2-3-8-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,7-10,13,29H,4-6,11-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=107.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.872 g/mol  logS: -6.96622  SlogP: 6.655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111188  Sterimol/B1: 2.38873  Sterimol/B2: 2.42159  Sterimol/B3: 6.21609
  Sterimol/B4: 8.60176  Sterimol/L: 16.59 
 
 Surface and Volume Properties
  Accessible surface: 635.902  Positive charged surface: 344.395  Negative charged surface: 291.507  Volume: 382.875
  Hydrophobic surface: 487.53  Hydrophilic surface: 148.372
 
 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


MMs01772447
IBS-ZINC01747797