MMsINC Database Search


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MMsINC code: MMs02194665

Type: Neutral
Formula: C₁₂H₁₃F₆NO

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(NC(C)C)cc1

InChI:

InChI=1/C12H13F6NO/c1-7(2)19-9-5-3-8(4-6-9)10(20,11(13,14)15)12(16,17)18/h3-7,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1878 kcal/mol

Physical Properties
Molecular Weight: 301.23 g/mol	logS: -3.77276	SlogP: 4.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0985201	Sterimol/B1: 2.98497	Sterimol/B2: 3.80454	Sterimol/B3: 4.00474
Sterimol/B4: 4.62673	Sterimol/L: 13.321

Surface and Volume Properties
Accessible surface: 456.599	Positive charged surface: 199.568	Negative charged surface: 257.031	Volume: 232.875
Hydrophobic surface: 206.739	Hydrophilic surface: 249.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.