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MMsINC code: MMs01838599

Type: Tautomer
Formula: C₁₈H₁₆ClN₃O₅

SMILES:

Clc1ccccc1CC(=O)NNC(=O)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H16ClN3O5/c19-13-7-3-1-5-11(13)9-16(24)21-22-17(25)10-15(23)20-14-8-4-2-6-12(14)18(26)27/h1-8H,9-10H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.014 kcal/mol

Physical Properties
Molecular Weight: 389.795 g/mol	logS: -4.45901	SlogP: 1.75687	Reactive groups: 0

Topological Properties
Globularity: 0.0219834	Sterimol/B1: 2.39384	Sterimol/B2: 4.59927	Sterimol/B3: 5.17745
Sterimol/B4: 5.82608	Sterimol/L: 20.5063

Surface and Volume Properties
Accessible surface: 647.603	Positive charged surface: 350.599	Negative charged surface: 297.004	Volume: 334.125
Hydrophobic surface: 432.049	Hydrophilic surface: 215.554

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01838596
IBS-ZINC02345411