MMsINC Database Search


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MMsINC code: MMs00058738

Type: Neutral
Formula: C₈H₅F₃O

SMILES:

Fc1cc(F)cc(F)c1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6641 kcal/mol

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

Topological Properties
Globularity: 0.0196555	Sterimol/B1: 2.37469	Sterimol/B2: 2.37541	Sterimol/B3: 3.65113
Sterimol/B4: 4.39972	Sterimol/L: 10.4085

Surface and Volume Properties
Accessible surface: 312.209	Positive charged surface: 142.83	Negative charged surface: 169.378	Volume: 136.875
Hydrophobic surface: 275.588	Hydrophilic surface: 36.621

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.