MMsINC Database Search


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MMsINC code: MMs00049362

Type: Neutral
Formula: C₁₀H₇F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)C(=O)C

InChI:

InChI=1/C10H7F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2173 kcal/mol

Physical Properties
Molecular Weight: 216.158 g/mol	logS: -3.08505	SlogP: 2.7886	Reactive groups: 1

Topological Properties
Globularity: 0.0277104	Sterimol/B1: 2.53963	Sterimol/B2: 2.73538	Sterimol/B3: 3.51705
Sterimol/B4: 4.88679	Sterimol/L: 11.4002

Surface and Volume Properties
Accessible surface: 376.941	Positive charged surface: 144.48	Negative charged surface: 232.461	Volume: 172.625
Hydrophobic surface: 206.083	Hydrophilic surface: 170.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.