MMsINC Database Search


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MMsINC code: MMs00054470

Type: Neutral
Formula: C₉H₆F₆O

SMILES:

FC(F)(F)c1ccc(cc1CO)C(F)(F)F

InChI:

InChI=1/C9H6F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3,16H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0671 kcal/mol

Physical Properties
Molecular Weight: 244.134 g/mol	logS: -3.269	SlogP: 4.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0620757	Sterimol/B1: 2.63849	Sterimol/B2: 2.63864	Sterimol/B3: 2.99043
Sterimol/B4: 6.13949	Sterimol/L: 9.98372

Surface and Volume Properties
Accessible surface: 363.228	Positive charged surface: 109.606	Negative charged surface: 253.621	Volume: 169.75
Hydrophobic surface: 117.031	Hydrophilic surface: 246.197

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.