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MMsINC code: MMs01681432

Type: Tautomer
Formula: C₁₈H₁₈F₂N₂O₃

SMILES:

Fc1cc(NC(CC(O)=O)C(=O)Nc2c(cccc2C)C)ccc1F

InChI:

InChI=1/C18H18F2N2O3/c1-10-4-3-5-11(2)17(10)22-18(25)15(9-16(23)24)21-12-6-7-13(19)14(20)8-12/h3-8,15,21H,9H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.166 kcal/mol

Physical Properties
Molecular Weight: 348.349 g/mol	logS: -3.96643	SlogP: 3.47554	Reactive groups: 0

Topological Properties
Globularity: 0.238428	Sterimol/B1: 2.14264	Sterimol/B2: 5.05978	Sterimol/B3: 6.64898
Sterimol/B4: 6.80037	Sterimol/L: 13.9754

Surface and Volume Properties
Accessible surface: 576.058	Positive charged surface: 305.851	Negative charged surface: 270.207	Volume: 313.625
Hydrophobic surface: 456.128	Hydrophilic surface: 119.93

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01681431
ENAMINE-ZINC06590273