MMsINC Database Search


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MMsINC code: MMs00721921

Type: Neutral
Formula: C₁₈H₁₆F₅NO

SMILES:

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

InChI:

InChI=1/C18H16F5NO/c1-9(2)8-11(10-6-4-3-5-7-10)24-18(25)12-13(19)15(21)17(23)16(22)14(12)20/h3-7,9,11H,8H2,1-2H3,(H,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2343 kcal/mol

Physical Properties
Molecular Weight: 357.322 g/mol	logS: -6.33323	SlogP: 4.9948	Reactive groups: 0

Topological Properties
Globularity: 0.135763	Sterimol/B1: 2.4051	Sterimol/B2: 2.6761	Sterimol/B3: 4.6143
Sterimol/B4: 8.46719	Sterimol/L: 14.4292

Surface and Volume Properties
Accessible surface: 574.461	Positive charged surface: 272.244	Negative charged surface: 302.217	Volume: 304.375
Hydrophobic surface: 508.087	Hydrophilic surface: 66.374

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.