MMsINC Database Search


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MMsINC code: MMs01772432

Type: Ionized
Formula: C₂₁H₂₀ClF₃NO₃+

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3914 kcal/mol

Physical Properties
Molecular Weight: 426.842 g/mol	logS: -6.51489	SlogP: 4.7053	Reactive groups: 1

Topological Properties
Globularity: 0.0858524	Sterimol/B1: 2.74916	Sterimol/B2: 5.45689	Sterimol/B3: 5.56993
Sterimol/B4: 6.241	Sterimol/L: 16.0526

Surface and Volume Properties
Accessible surface: 618.258	Positive charged surface: 332.726	Negative charged surface: 285.532	Volume: 369.375
Hydrophobic surface: 431.164	Hydrophilic surface: 187.094

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

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Parent related molecule:

MMs01772431
IBS-ZINC01747702