MMsINC Database Search


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MMsINC code: MMs03385082

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)N

InChI:

InChI=1/C9H8F3NO/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4284 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -2.75502	SlogP: 2.04467	Reactive groups: 0

Topological Properties
Globularity: 0.0889142	Sterimol/B1: 2.51452	Sterimol/B2: 2.97913	Sterimol/B3: 3.22758
Sterimol/B4: 5.93652	Sterimol/L: 11.4877

Surface and Volume Properties
Accessible surface: 372.314	Positive charged surface: 174.702	Negative charged surface: 197.612	Volume: 165.25
Hydrophobic surface: 163.343	Hydrophilic surface: 208.971

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.