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IBS-ZINC01747702

 MMsINC code: MMs01772431
Type: Neutral
Formula: C21H19ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(CC)CC)c(O)cc2
InChI:   InChI=1/C21H19ClF3NO3/c1-3-26(4-2)11-14-16(27)10-9-13-18(28)17(12-7-5-6-8-15(12)22)20(21(23,24)25)29-19(13)14/h5-10,27H,3-4,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.834 g/mol  logS: -6.53928  SlogP: 6.1224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761985  Sterimol/B1: 3.80308  Sterimol/B2: 4.57571  Sterimol/B3: 5.59478
  Sterimol/B4: 5.87885  Sterimol/L: 16.5121 
 
 Surface and Volume Properties
  Accessible surface: 604.487  Positive charged surface: 313.675  Negative charged surface: 290.812  Volume: 361.5
  Hydrophobic surface: 433.376  Hydrophilic surface: 171.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01772432
IBS-ZINC01747702