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IBS-ZINC02345411

MMsINC code: MMs01838605

Type: Ionized
Formula: C₁₈H₁₅ClN₃O₅-

SMILES:

Clc1ccccc1CC(=O)NNC(=O)\C=C(\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/h1-8,10,20,23H,9H2,(H,21,24)(H,22,25)(H,26,27)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7072 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.787 g/mol	logS: -4.66777	SlogP: 0.90487	Reactive groups: 0

Topological Properties
Globularity: 0.0256867	Sterimol/B1: 2.23946	Sterimol/B2: 4.40411	Sterimol/B3: 5.17733
Sterimol/B4: 5.23516	Sterimol/L: 20.6338

Surface and Volume Properties
Accessible surface: 646.392	Positive charged surface: 309.026	Negative charged surface: 337.366	Volume: 336.5
Hydrophobic surface: 439.31	Hydrophilic surface: 207.082

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs01838596
IBS-ZINC02345411