MMsINC Database Search


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MMsINC code: MMs01712199

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₃

SMILES:

ClC1=CC(=CN(CC(=O)NC(Cc2ccccc2)C(=O)C)C1=O)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N2O3/c1-11(25)15(7-12-5-3-2-4-6-12)23-16(26)10-24-9-13(18(20,21)22)8-14(19)17(24)27/h2-6,8-9,15H,7,10H2,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5553 kcal/mol

Physical Properties
Molecular Weight: 400.784 g/mol	logS: -4.84841	SlogP: 3.24277	Reactive groups: 0

Topological Properties
Globularity: 0.129019	Sterimol/B1: 2.45226	Sterimol/B2: 2.505	Sterimol/B3: 5.06808
Sterimol/B4: 9.61462	Sterimol/L: 13.571

Surface and Volume Properties
Accessible surface: 616.223	Positive charged surface: 256.048	Negative charged surface: 360.175	Volume: 334.5
Hydrophobic surface: 422.707	Hydrophilic surface: 193.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.