MMsINC Database Search


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MMsINC code: MMs00013634

Type: Neutral
Formula: C₉H₇F₃O

SMILES:

FC(F)(F)c1ccccc1C(=O)C

InChI:

InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0918 kcal/mol

Physical Properties
Molecular Weight: 188.148 g/mol	logS: -2.7537	SlogP: 3.2195	Reactive groups: 0

Topological Properties
Globularity: 0.051285	Sterimol/B1: 2.63548	Sterimol/B2: 2.64205	Sterimol/B3: 4.30957
Sterimol/B4: 4.58457	Sterimol/L: 9.82428

Surface and Volume Properties
Accessible surface: 332.849	Positive charged surface: 137.208	Negative charged surface: 195.641	Volume: 151.75
Hydrophobic surface: 220.658	Hydrophilic surface: 112.191

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.