MMsINC Database Search


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MMsINC code: MMs00866440

Type: Tautomer
Formula: C₂₃H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\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/h2-13,20,27H,1H3/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.563 kcal/mol

Physical Properties
Molecular Weight: 404.397 g/mol	logS: -5.08494	SlogP: 3.9511	Reactive groups: 1

Topological Properties
Globularity: 0.0851875	Sterimol/B1: 3.82476	Sterimol/B2: 4.37526	Sterimol/B3: 4.45299
Sterimol/B4: 6.82491	Sterimol/L: 18.5235

Surface and Volume Properties
Accessible surface: 628.614	Positive charged surface: 372.099	Negative charged surface: 256.516	Volume: 361.5
Hydrophobic surface: 527.236	Hydrophilic surface: 101.378

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:

MMs00866437
CHEMDIV-ZINC01464103