MMsINC Database Search


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MMsINC code: MMs02877972

Type: Neutral
Formula: C₁₄H₉ClF₃NO₂

SMILES:

Clc1ccc(OC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H9ClF3NO2/c15-10-4-6-12(7-5-10)21-13(20)19-11-3-1-2-9(8-11)14(16,17)18/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9707 kcal/mol

Physical Properties
Molecular Weight: 315.678 g/mol	logS: -5.18696	SlogP: 5.2812	Reactive groups: 0

Topological Properties
Globularity: 0.041403	Sterimol/B1: 2.52853	Sterimol/B2: 2.70289	Sterimol/B3: 3.36296
Sterimol/B4: 5.77495	Sterimol/L: 16.7899

Surface and Volume Properties
Accessible surface: 512.82	Positive charged surface: 191.87	Negative charged surface: 320.951	Volume: 252.25
Hydrophobic surface: 354.662	Hydrophilic surface: 158.158

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

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Ions/Tautomers related molecules: no related molecules available.