MMsINC Database Search


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MMsINC code: MMs02561158

Type: Ionized
Formula: C₂₂H₂₀ClF₃NO₃+

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CCCCC1)c(O)cc2

InChI:

InChI=1/C22H19ClF3NO3/c23-16-7-3-2-6-13(16)18-19(29)14-8-9-17(28)15(12-27-10-4-1-5-11-27)20(14)30-21(18)22(24,25)26/h2-3,6-9,28H,1,4-5,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8152 kcal/mol

Physical Properties
Molecular Weight: 438.853 g/mol	logS: -6.61462	SlogP: 4.8494	Reactive groups: 1

Topological Properties
Globularity: 0.124762	Sterimol/B1: 2.90399	Sterimol/B2: 4.29267	Sterimol/B3: 5.63891
Sterimol/B4: 7.37839	Sterimol/L: 15.2846

Surface and Volume Properties
Accessible surface: 623.876	Positive charged surface: 353.454	Negative charged surface: 270.421	Volume: 374.75
Hydrophobic surface: 476.43	Hydrophilic surface: 147.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02561157
OTAVA-ZINC01747710