MMsINC Database Search


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MMsINC code: MMs00601156

Type: Neutral
Formula: C₉H₅F₆NO

SMILES:

FC(F)(F)c1cc(NC(=O)C(F)(F)F)ccc1

InChI:

InChI=1/C9H5F6NO/c10-8(11,12)5-2-1-3-6(4-5)16-7(17)9(13,14)15/h1-4H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6264 kcal/mol

Physical Properties
Molecular Weight: 257.133 g/mol	logS: -3.72651	SlogP: 3.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0454626	Sterimol/B1: 2.43319	Sterimol/B2: 2.53084	Sterimol/B3: 2.95125
Sterimol/B4: 5.98794	Sterimol/L: 11.4717

Surface and Volume Properties
Accessible surface: 388.105	Positive charged surface: 99.8654	Negative charged surface: 288.239	Volume: 175.875
Hydrophobic surface: 132.167	Hydrophilic surface: 255.938

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.