MMsINC Database Search


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MMsINC code: MMs03621881

Type: Neutral
Formula: C₁₈H₁₅F₅N₂O₃

SMILES:

Fc1c(C(=O)NC(C(=O)N(Cc2ccccc2)C)CO)c(F)c(F)c(F)c1F

InChI:

InChI=1/C18H15F5N2O3/c1-25(7-9-5-3-2-4-6-9)18(28)10(8-26)24-17(27)11-12(19)14(21)16(23)15(22)13(11)20/h2-6,10,26H,7-8H2,1H3,(H,24,27)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5476 kcal/mol

Physical Properties
Molecular Weight: 402.319 g/mol	logS: -4.63785	SlogP: 2.3978	Reactive groups: 0

Topological Properties
Globularity: 0.108794	Sterimol/B1: 2.38831	Sterimol/B2: 4.02909	Sterimol/B3: 4.37789
Sterimol/B4: 7.39307	Sterimol/L: 17.2828

Surface and Volume Properties
Accessible surface: 599.633	Positive charged surface: 317.609	Negative charged surface: 282.024	Volume: 323
Hydrophobic surface: 494.316	Hydrophilic surface: 105.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.