MMsINC Database Search


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MMsINC code: MMs00018033

Type: Neutral
Formula: C₁₀H₉F₃O

SMILES:

FC(F)(F)C(O)(C=C)c1ccccc1

InChI:

InChI=1/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4256 kcal/mol

Physical Properties
Molecular Weight: 202.175 g/mol	logS: -2.73512	SlogP: 3.3539	Reactive groups: 0

Topological Properties
Globularity: 0.267039	Sterimol/B1: 2.31461	Sterimol/B2: 3.40663	Sterimol/B3: 3.87189
Sterimol/B4: 5.68561	Sterimol/L: 10.4391

Surface and Volume Properties
Accessible surface: 361.009	Positive charged surface: 151.413	Negative charged surface: 209.597	Volume: 174.25
Hydrophobic surface: 209.755	Hydrophilic surface: 151.254

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.