MMsINC Database Search


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MMsINC code: MMs02543396

Type: Neutral
Formula: C₁₁H₁₁F₃O

SMILES:

FC(F)(F)C(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C11H11F3O/c1-7(2)8-3-5-9(6-4-8)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)=64.42 kcal/mol

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

Topological Properties
Globularity: 0.106724	Sterimol/B1: 2.42266	Sterimol/B2: 2.64052	Sterimol/B3: 4.62689
Sterimol/B4: 4.7709	Sterimol/L: 12.1277

Surface and Volume Properties
Accessible surface: 399.9	Positive charged surface: 181.666	Negative charged surface: 218.233	Volume: 187.375
Hydrophobic surface: 222.768	Hydrophilic surface: 177.132

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.