MMsINC Database Search


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MMsINC code: MMs01449174

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO3/c1-23-13-8-9(7-12(17)14(13)24-2)15(22)21-11-5-3-10(4-6-11)16(18,19)20/h3-8H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.539 kcal/mol

Physical Properties
Molecular Weight: 359.731 g/mol	logS: -5.24647	SlogP: 4.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0231897	Sterimol/B1: 2.17069	Sterimol/B2: 2.71793	Sterimol/B3: 3.24044
Sterimol/B4: 8.2781	Sterimol/L: 17.297

Surface and Volume Properties
Accessible surface: 565.82	Positive charged surface: 289.919	Negative charged surface: 275.9	Volume: 293.75
Hydrophobic surface: 408.498	Hydrophilic surface: 157.322

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.