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MMsINC code: MMs01903865

Type: Tautomer
Formula: C₂₃H₁₈FNO₅

SMILES:

Fc1ccccc1C1N(Cc2occc2)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H18FNO5/c1-29-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)24)25(23(28)22(19)27)13-16-5-4-12-30-16/h2-12,20,27H,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9169 kcal/mol

Physical Properties
Molecular Weight: 407.397 g/mol	logS: -5.72743	SlogP: 4.5677	Reactive groups: 1

Topological Properties
Globularity: 0.169181	Sterimol/B1: 2.21705	Sterimol/B2: 5.07818	Sterimol/B3: 5.89855
Sterimol/B4: 6.6406	Sterimol/L: 16.8599

Surface and Volume Properties
Accessible surface: 607.601	Positive charged surface: 360.622	Negative charged surface: 246.979	Volume: 366
Hydrophobic surface: 472.497	Hydrophilic surface: 135.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01903863
IBS-ZINC04870917