MMsINC Database Search


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MMsINC code: MMs00012068

Type: Neutral
Formula: C₈H₇F₃O

SMILES:

FC(F)(F)c1cc(ccc1)CO

InChI:

InChI=1/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5968 kcal/mol

Physical Properties
Molecular Weight: 176.137 g/mol	logS: -2.21245	SlogP: 2.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0676203	Sterimol/B1: 2.38447	Sterimol/B2: 2.5557	Sterimol/B3: 2.81727
Sterimol/B4: 5.74842	Sterimol/L: 10.2832

Surface and Volume Properties
Accessible surface: 336.449	Positive charged surface: 147.726	Negative charged surface: 188.723	Volume: 142.875
Hydrophobic surface: 170.08	Hydrophilic surface: 166.369

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.