MMsINC Database Search


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

MMsINC code: MMs01768585

Type: Tautomer
Formula: C₂₃H₁₇FN₂O₄

SMILES:

Fc1cc(ccc1)C1N(C(=O)C(O)=C1C(=O)c1cc(OC)ccc1)c1ncccc1

InChI:

InChI=1/C23H17FN2O4/c1-30-17-9-5-7-15(13-17)21(27)19-20(14-6-4-8-16(24)12-14)26(23(29)22(19)28)18-10-2-3-11-25-18/h2-13,20,28H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9997 kcal/mol

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

Topological Properties
Globularity: 0.160843	Sterimol/B1: 3.78684	Sterimol/B2: 4.27737	Sterimol/B3: 5.66781
Sterimol/B4: 6.52026	Sterimol/L: 17.2793

Surface and Volume Properties
Accessible surface: 634.083	Positive charged surface: 368.929	Negative charged surface: 265.154	Volume: 366.375
Hydrophobic surface: 517.948	Hydrophilic surface: 116.135

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:

MMs01768584
IBS-ZINC01451078