MMsINC Database Search


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MMsINC code: MMs00674299

Type: Neutral
Formula: C₂₄H₂₃FN₂O₄

SMILES:

Fc1ccc(OCc2cc(C3C(C(OC)=O)=C(OC(N)=C3C#N)C)c(cc2C)C)cc1

InChI:

InChI=1/C24H23FN2O4/c1-13-9-14(2)19(10-16(13)12-30-18-7-5-17(25)6-8-18)22-20(11-26)23(27)31-15(3)21(22)24(28)29-4/h5-10,22H,12,27H2,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.19 kcal/mol

Physical Properties
Molecular Weight: 422.456 g/mol	logS: -6.54762	SlogP: 4.54262	Reactive groups: 0

Topological Properties
Globularity: 0.266359	Sterimol/B1: 2.31758	Sterimol/B2: 5.39097	Sterimol/B3: 6.13124
Sterimol/B4: 9.92635	Sterimol/L: 15.5119

Surface and Volume Properties
Accessible surface: 673.554	Positive charged surface: 410.67	Negative charged surface: 262.884	Volume: 395.5
Hydrophobic surface: 536.893	Hydrophilic surface: 136.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.