MMsINC Database Search


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MMsINC code: MMs00042397

Type: Neutral
Formula: C₁₂H₁₀F₆O₄

SMILES:

FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(OC)=O

InChI:

InChI=1/C12H10F6O4/c1-20-10(19)8-4-7(21-5-11(13,14)15)2-3-9(8)22-6-12(16,17)18/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9225 kcal/mol

Physical Properties
Molecular Weight: 332.196 g/mol	logS: -4.03335	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0295336	Sterimol/B1: 2.48743	Sterimol/B2: 2.63346	Sterimol/B3: 2.64398
Sterimol/B4: 9.47724	Sterimol/L: 13.9659

Surface and Volume Properties
Accessible surface: 512.107	Positive charged surface: 233.368	Negative charged surface: 278.74	Volume: 240.625
Hydrophobic surface: 251.869	Hydrophilic surface: 260.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.