MMsINC Database Search


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MMsINC code: MMs02428796

Type: Neutral
Formula: C₁₆H₂₀F₆O₂

SMILES:

FC(F)(F)C(O)(CC(=O)\C=C/C=1C(CCCC=1C)(C)C)C(F)(F)F

InChI:

InChI=1/C16H20F6O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(23)9-14(24,15(17,18)19)16(20,21)22/h6-7,24H,4-5,8-9H2,1-3H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.994 kcal/mol

Physical Properties
Molecular Weight: 358.322 g/mol	logS: -5.71934	SlogP: 5.7239	Reactive groups: 1

Topological Properties
Globularity: 0.226793	Sterimol/B1: 2.28673	Sterimol/B2: 3.29719	Sterimol/B3: 5.07465
Sterimol/B4: 6.71208	Sterimol/L: 12.8174

Surface and Volume Properties
Accessible surface: 497.447	Positive charged surface: 256.58	Negative charged surface: 240.867	Volume: 291.875
Hydrophobic surface: 284.363	Hydrophilic surface: 213.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.