MMsINC Database Search


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MMsINC code: MMs00014577

Type: Neutral
Formula: C₁₀H₇F₃O

SMILES:

FC(F)(F)C(O)(C#C)c1ccccc1

InChI:

InChI=1/C10H7F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h1,3-7,14H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.85 kcal/mol

Physical Properties
Molecular Weight: 200.159 g/mol	logS: -3.15754	SlogP: 2.80111	Reactive groups: 0

Topological Properties
Globularity: 0.257193	Sterimol/B1: 2.09543	Sterimol/B2: 2.58541	Sterimol/B3: 4.92287
Sterimol/B4: 5.30374	Sterimol/L: 10.094

Surface and Volume Properties
Accessible surface: 362.446	Positive charged surface: 132.874	Negative charged surface: 229.572	Volume: 169.125
Hydrophobic surface: 237.942	Hydrophilic surface: 124.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.