MMsINC Database Search


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MMsINC code: MMs00560643

Type: Neutral
Formula: C₁₂H₁₃F₃O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(O)c(C)c1C

InChI:

InChI=1/C12H13F3O4/c1-6-7(2)9(16)5-4-8(6)11(18,10(17)19-3)12(13,14)15/h4-5,16,18H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.852 kcal/mol

Physical Properties
Molecular Weight: 278.226 g/mol	logS: -2.9195	SlogP: 2.66334	Reactive groups: 1

Topological Properties
Globularity: 0.143849	Sterimol/B1: 2.35925	Sterimol/B2: 2.94749	Sterimol/B3: 4.11786
Sterimol/B4: 6.2841	Sterimol/L: 12.3552

Surface and Volume Properties
Accessible surface: 432.576	Positive charged surface: 233.688	Negative charged surface: 198.888	Volume: 224.375
Hydrophobic surface: 257.32	Hydrophilic surface: 175.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.