MMsINC Database Search


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MMsINC code: MMs03664168

Type: Tautomer
Formula: C₂₅H₂₀FNO₃

SMILES:

Fc1ccccc1C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C25H20FNO3/c1-16-11-13-18(14-12-16)23(28)21-22(19-9-5-6-10-20(19)26)27(25(30)24(21)29)15-17-7-3-2-4-8-17/h2-14,22,29H,15H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6184 kcal/mol

Physical Properties
Molecular Weight: 401.437 g/mol	logS: -6.3994	SlogP: 5.27452	Reactive groups: 1

Topological Properties
Globularity: 0.111356	Sterimol/B1: 2.74856	Sterimol/B2: 5.36216	Sterimol/B3: 5.56959
Sterimol/B4: 5.66688	Sterimol/L: 17.2572

Surface and Volume Properties
Accessible surface: 620.07	Positive charged surface: 348.686	Negative charged surface: 271.384	Volume: 378.875
Hydrophobic surface: 507.967	Hydrophilic surface: 112.103

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03664167
PUBCHEM-ZINC06295327