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ALFAAESAR-ZINC00165237

MMsINC code: MMs00020576

Type: Neutral
Formula: C₈H₈F₃NO

SMILES:

FC(F)(F)Oc1ccccc1CN

InChI:

InChI=1/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.152 g/mol	logS: -2.23913	SlogP: 2.7302	Reactive groups: 0

Topological Properties
Globularity: 0.105921	Sterimol/B1: 2.49449	Sterimol/B2: 2.67421	Sterimol/B3: 2.78773
Sterimol/B4: 6.88726	Sterimol/L: 8.77255

Surface and Volume Properties
Accessible surface: 356.551	Positive charged surface: 176.644	Negative charged surface: 179.906	Volume: 154.25
Hydrophobic surface: 173.139	Hydrophilic surface: 183.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00020577
ALFAAESAR-ZINC00165237