MMsINC Database Search


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MMsINC code: MMs00601985

Type: Neutral
Formula: C₁₃H₁₄F₆N₂O

SMILES:

FC(F)(F)C(NC(=O)NCc1ccccc1)(CC)C(F)(F)F

InChI:

InChI=1/C13H14F6N2O/c1-2-11(12(14,15)16,13(17,18)19)21-10(22)20-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5895 kcal/mol

Physical Properties
Molecular Weight: 328.256 g/mol	logS: -4.06719	SlogP: 4.8654	Reactive groups: 1

Topological Properties
Globularity: 0.0872991	Sterimol/B1: 2.26734	Sterimol/B2: 3.17963	Sterimol/B3: 3.91467
Sterimol/B4: 6.33744	Sterimol/L: 14.7268

Surface and Volume Properties
Accessible surface: 494.538	Positive charged surface: 227.284	Negative charged surface: 267.254	Volume: 255.5
Hydrophobic surface: 281.151	Hydrophilic surface: 213.387

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.