MMsINC Database Search


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MMsINC code: MMs00529418

Type: Neutral
Formula: C₁₄H₁₇F₃O₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C14H17F3O4/c1-12(2,3)9-7-8(5-6-10(9)18)13(20,11(19)21-4)14(15,16)17/h5-7,18,20H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.392 kcal/mol

Physical Properties
Molecular Weight: 306.28 g/mol	logS: -3.99124	SlogP: 3.344	Reactive groups: 1

Topological Properties
Globularity: 0.166136	Sterimol/B1: 2.08857	Sterimol/B2: 3.92058	Sterimol/B3: 4.30002
Sterimol/B4: 6.7487	Sterimol/L: 13.5541

Surface and Volume Properties
Accessible surface: 489.125	Positive charged surface: 285.233	Negative charged surface: 203.892	Volume: 260.75
Hydrophobic surface: 270.396	Hydrophilic surface: 218.729

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.