MMsINC Database Search


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MMsINC code: MMs02543395

Type: Neutral
Formula: C₁₁H₁₁F₃O

SMILES:

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

InChI:

InChI=1/C11H11F3O/c1-7(2)8-5-3-4-6-9(8)10(15)11(12,13)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7269 kcal/mol

Physical Properties
Molecular Weight: 216.202 g/mol	logS: -4.27714	SlogP: 3.9749	Reactive groups: 0

Topological Properties
Globularity: 0.273253	Sterimol/B1: 2.26741	Sterimol/B2: 4.56421	Sterimol/B3: 4.88451
Sterimol/B4: 5.75474	Sterimol/L: 9.79594

Surface and Volume Properties
Accessible surface: 381.185	Positive charged surface: 173.583	Negative charged surface: 207.602	Volume: 188.875
Hydrophobic surface: 225.641	Hydrophilic surface: 155.544

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.