MMsINC Database Search


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MMsINC code: MMs01298760

Type: Neutral
Formula: C₁₀H₈ClF₄NO

SMILES:

Clc1cc(NC(=O)C(F)C(F)(F)F)ccc1C

InChI:

InChI=1/C10H8ClF4NO/c1-5-2-3-6(4-7(5)11)16-9(17)8(12)10(13,14)15/h2-4,8H,1H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0833 kcal/mol

Physical Properties
Molecular Weight: 269.625 g/mol	logS: -3.88841	SlogP: 4.32712	Reactive groups: 1

Topological Properties
Globularity: 0.0494817	Sterimol/B1: 3.04264	Sterimol/B2: 3.21234	Sterimol/B3: 3.28245
Sterimol/B4: 4.94129	Sterimol/L: 13.5896

Surface and Volume Properties
Accessible surface: 432.56	Positive charged surface: 151.715	Negative charged surface: 280.846	Volume: 202.25
Hydrophobic surface: 256.202	Hydrophilic surface: 176.358

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