MMsINC Database Search


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MMsINC code: MMs00185040

Type: Neutral
Formula: C₁₈H₁₄ClF₃N₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H14ClF3N2O2/c19-13-4-6-15(7-5-13)24-10-11(8-16(24)25)17(26)23-14-3-1-2-12(9-14)18(20,21)22/h1-7,9,11H,8,10H2,(H,23,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8698 kcal/mol

Physical Properties
Molecular Weight: 382.769 g/mol	logS: -5.05549	SlogP: 4.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0681885	Sterimol/B1: 2.52642	Sterimol/B2: 3.32653	Sterimol/B3: 4.06706
Sterimol/B4: 7.13123	Sterimol/L: 18.162

Surface and Volume Properties
Accessible surface: 590.553	Positive charged surface: 249.613	Negative charged surface: 340.94	Volume: 314
Hydrophobic surface: 423.617	Hydrophilic surface: 166.936

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

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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Ions/Tautomers related molecules: no related molecules available.