MMsINC Database Search


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MMsINC code: MMs01073760

Type: Neutral
Formula: C₁₂H₁₁F₆NO₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C12H11F6NO2/c1-7(20)19(2)9-5-3-8(4-6-9)10(21,11(13,14)15)12(16,17)18/h3-6,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.962 kcal/mol

Physical Properties
Molecular Weight: 315.213 g/mol	logS: -3.42534	SlogP: 4.1328	Reactive groups: 0

Topological Properties
Globularity: 0.103677	Sterimol/B1: 2.91506	Sterimol/B2: 3.00761	Sterimol/B3: 4.06569
Sterimol/B4: 4.27401	Sterimol/L: 13.352

Surface and Volume Properties
Accessible surface: 455.819	Positive charged surface: 198.451	Negative charged surface: 257.368	Volume: 234.5
Hydrophobic surface: 225.655	Hydrophilic surface: 230.164

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.