MMsINC Database Search


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MMsINC code: MMs02428834

Type: Neutral
Formula: C₁₄H₁₄F₆O₃

SMILES:

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

InChI:

InChI=1/C14H14F6O3/c1-8(12(22,13(15,16)17)14(18,19)20)11(23-9(2)21)10-6-4-3-5-7-10/h3-8,11,22H,1-2H3/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6537 kcal/mol

Physical Properties
Molecular Weight: 344.251 g/mol	logS: -4.14095	SlogP: 4.7179	Reactive groups: 0

Topological Properties
Globularity: 0.297706	Sterimol/B1: 1.969	Sterimol/B2: 3.76072	Sterimol/B3: 5.53099
Sterimol/B4: 6.79894	Sterimol/L: 12.6223

Surface and Volume Properties
Accessible surface: 478.082	Positive charged surface: 199.859	Negative charged surface: 278.223	Volume: 261
Hydrophobic surface: 278.323	Hydrophilic surface: 199.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.