MMsINC Database Search


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MMsINC code: MMs02363224

Type: Neutral
Formula: C₁₄H₉ClF₄N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1cc(F)ccc1)C(F)(F)F

InChI:

InChI=1/C14H9ClF4N2O/c15-11-5-4-8(14(17,18)19)6-12(11)21-13(22)20-10-3-1-2-9(16)7-10/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8237 kcal/mol

Physical Properties
Molecular Weight: 332.684 g/mol	logS: -5.33787	SlogP: 5.4534	Reactive groups: 0

Topological Properties
Globularity: 0.0223627	Sterimol/B1: 2.33612	Sterimol/B2: 2.76298	Sterimol/B3: 3.00468
Sterimol/B4: 7.31701	Sterimol/L: 14.6456

Surface and Volume Properties
Accessible surface: 513.663	Positive charged surface: 189.074	Negative charged surface: 324.589	Volume: 256.375
Hydrophobic surface: 356.423	Hydrophilic surface: 157.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.