MMsINC Database Search


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MMsINC code: MMs00721404

Type: Neutral
Formula: C₁₈H₁₆F₅NO

SMILES:

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

InChI:

InChI=1/C18H16F5NO/c1-2-3-9-11(10-7-5-4-6-8-10)24-18(25)12-13(19)15(21)17(23)16(22)14(12)20/h4-8,11H,2-3,9H2,1H3,(H,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8901 kcal/mol

Physical Properties
Molecular Weight: 357.322 g/mol	logS: -6.33323	SlogP: 5.1389	Reactive groups: 0

Topological Properties
Globularity: 0.131773	Sterimol/B1: 2.44324	Sterimol/B2: 3.41813	Sterimol/B3: 3.8981
Sterimol/B4: 10.1169	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 569.927	Positive charged surface: 290.013	Negative charged surface: 279.915	Volume: 303.75
Hydrophobic surface: 522.025	Hydrophilic surface: 47.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.