MMsINC Database Search


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MMsINC code: MMs00044504

Type: Neutral
Formula: C₇H₆F₃NO

SMILES:

FC(F)(F)c1ncc(cc1)CO

InChI:

InChI=1/C7H6F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-3,12H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0244 kcal/mol

Physical Properties
Molecular Weight: 177.125 g/mol	logS: -1.10723	SlogP: 2.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0581172	Sterimol/B1: 2.43775	Sterimol/B2: 2.55376	Sterimol/B3: 2.93923
Sterimol/B4: 4.80133	Sterimol/L: 10.6033

Surface and Volume Properties
Accessible surface: 331.539	Positive charged surface: 163.393	Negative charged surface: 168.146	Volume: 138
Hydrophobic surface: 148.64	Hydrophilic surface: 182.899

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: no related molecules available.