MMsINC Database Search


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MMsINC code: MMs00600842

Type: Neutral
Formula: C₉H₉F₃O₂

SMILES:

FC(F)(F)C(O)c1ccccc1OC

InChI:

InChI=1/C9H9F3O2/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12/h2-5,8,13H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8624 kcal/mol

Physical Properties
Molecular Weight: 206.163 g/mol	logS: -2.28927	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.114811	Sterimol/B1: 2.55839	Sterimol/B2: 2.83078	Sterimol/B3: 3.23788
Sterimol/B4: 6.80535	Sterimol/L: 9.11207

Surface and Volume Properties
Accessible surface: 363.479	Positive charged surface: 190.013	Negative charged surface: 173.466	Volume: 167.5
Hydrophobic surface: 231.629	Hydrophilic surface: 131.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.