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MMsINC code: MMs00869398

Type: Neutral
Formula: C₂₃H₂₃ClF₃NO₃

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(CCC)CCC)c(O)cc2

InChI:

InChI=1/C23H23ClF3NO3/c1-3-11-28(12-4-2)13-16-18(29)10-9-15-20(30)19(14-7-5-6-8-17(14)24)22(23(25,26)27)31-21(15)16/h5-10,29H,3-4,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.922 kcal/mol

Physical Properties
Molecular Weight: 453.888 g/mol	logS: -6.94282	SlogP: 6.9026	Reactive groups: 1

Topological Properties
Globularity: 0.0693251	Sterimol/B1: 3.32285	Sterimol/B2: 4.90055	Sterimol/B3: 5.14603
Sterimol/B4: 7.57548	Sterimol/L: 17.6102

Surface and Volume Properties
Accessible surface: 657.827	Positive charged surface: 352.773	Negative charged surface: 305.055	Volume: 399.125
Hydrophobic surface: 488.104	Hydrophilic surface: 169.723

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: 0

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Ions/Tautomers related molecules

MMs00869399
CHEMDIV-ZINC01913319