MMsINC Database Search


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MMsINC code: MMs00023508

Type: Neutral
Formula: C₈H₅F₃O

SMILES:

Fc1c(C(=O)C)c(F)ccc1F

InChI:

InChI=1/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1561 kcal/mol

Physical Properties
Molecular Weight: 174.121 g/mol	logS: -2.58209	SlogP: 2.3065	Reactive groups: 0

Topological Properties
Globularity: 0.090103	Sterimol/B1: 2.15467	Sterimol/B2: 3.84468	Sterimol/B3: 3.91647
Sterimol/B4: 4.03226	Sterimol/L: 10.1932

Surface and Volume Properties
Accessible surface: 320.367	Positive charged surface: 132.205	Negative charged surface: 188.162	Volume: 137.25
Hydrophobic surface: 282.799	Hydrophilic surface: 37.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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.