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MMsINC code: MMs01772422

Type: Ionized
Formula: C₂₃H₂₂ClF₃NO₃+

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+]1CCC(CC1)C)c(O)
cc2

InChI:

InChI=1/C23H21ClF3NO3/c1-13-8-10-28(11-9-13)12-17-18(29)7-6-16-20(30)19(14-2-4-15(24)5-3-14)22(23(25,26)27)31-21(16)17/h2-7,13,29H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8139 kcal/mol

Physical Properties
Molecular Weight: 452.88 g/mol	logS: -7.12984	SlogP: 5.0954	Reactive groups: 1

Topological Properties
Globularity: 0.123942	Sterimol/B1: 2.08613	Sterimol/B2: 2.89552	Sterimol/B3: 4.96409
Sterimol/B4: 10.409	Sterimol/L: 16.1597

Surface and Volume Properties
Accessible surface: 651.56	Positive charged surface: 365.417	Negative charged surface: 286.143	Volume: 391.875
Hydrophobic surface: 486.124	Hydrophilic surface: 165.436

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01772421
IBS-ZINC01747674