MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00866434

Type: Tautomer
Formula: C₂₃H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(OC)cc1)c1ncccc1

InChI:

InChI=1/C23H17FN2O4/c1-30-17-11-7-15(8-12-17)21(27)19-20(14-5-9-16(24)10-6-14)26(23(29)22(19)28)18-4-2-3-13-25-18/h2-13,20,28H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2 kcal/mol

Physical Properties
Molecular Weight: 404.397 g/mol	logS: -5.08494	SlogP: 4.1077	Reactive groups: 1

Topological Properties
Globularity: 0.235526	Sterimol/B1: 2.6104	Sterimol/B2: 3.17836	Sterimol/B3: 7.31604
Sterimol/B4: 8.29118	Sterimol/L: 15.6178

Surface and Volume Properties
Accessible surface: 637.547	Positive charged surface: 377.324	Negative charged surface: 260.222	Volume: 366.5
Hydrophobic surface: 518.542	Hydrophilic surface: 119.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00866433
CHEMDIV-ZINC01464102