MMsINC Database Search


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MMsINC code: MMs00721466

Type: Neutral
Formula: C₁₇H₁₄F₅NO

SMILES:

Fc1c(C(=O)NC(C(C)C)c2ccccc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C17H14F5NO/c1-8(2)16(9-6-4-3-5-7-9)23-17(24)10-11(18)13(20)15(22)14(21)12(10)19/h3-8,16H,1-2H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2122 kcal/mol

Physical Properties
Molecular Weight: 343.295 g/mol	logS: -5.50456	SlogP: 4.6047	Reactive groups: 0

Topological Properties
Globularity: 0.115902	Sterimol/B1: 2.38266	Sterimol/B2: 3.6354	Sterimol/B3: 3.66456
Sterimol/B4: 7.56414	Sterimol/L: 14.3851

Surface and Volume Properties
Accessible surface: 529.892	Positive charged surface: 242.518	Negative charged surface: 287.374	Volume: 286
Hydrophobic surface: 471.854	Hydrophilic surface: 58.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.