MMsINC Database Search


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MMsINC code: MMs02870905

Type: Neutral
Formula: C₁₄H₁₇F₃O₃

SMILES:

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

InChI:

InChI=1/C14H17F3O3/c1-12(2,3)20-11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.494 kcal/mol

Physical Properties
Molecular Weight: 290.281 g/mol	logS: -3.51061	SlogP: 3.8997	Reactive groups: 1

Topological Properties
Globularity: 0.189044	Sterimol/B1: 3.42068	Sterimol/B2: 3.5317	Sterimol/B3: 3.75655
Sterimol/B4: 6.61204	Sterimol/L: 11.9754

Surface and Volume Properties
Accessible surface: 473.84	Positive charged surface: 253.062	Negative charged surface: 220.778	Volume: 255.5
Hydrophobic surface: 300.974	Hydrophilic surface: 172.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.