MMsINC Database Search


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MMsINC code: MMs00045843

Type: Neutral
Formula: C₈H₅F₅O₂

SMILES:

FC(F)(Oc1ccccc1O)C(F)(F)F

InChI:

InChI=1/C8H5F5O2/c9-7(10,11)8(12,13)15-6-4-2-1-3-5(6)14/h1-4,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.035 kcal/mol

Physical Properties
Molecular Weight: 228.116 g/mol	logS: -2.9156	SlogP: 3.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0467823	Sterimol/B1: 2.7065	Sterimol/B2: 2.71702	Sterimol/B3: 3.47515
Sterimol/B4: 4.84954	Sterimol/L: 11.3183

Surface and Volume Properties
Accessible surface: 366.758	Positive charged surface: 123.066	Negative charged surface: 243.692	Volume: 156.125
Hydrophobic surface: 155.439	Hydrophilic surface: 211.319

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.