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IBS-ZINC02345411

MMsINC code: MMs01838603

Type: Ionized
Formula: C₁₈H₁₅ClN₃O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8609 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.787 g/mol	logS: -4.71946	SlogP: 0.42217	Reactive groups: 0

Topological Properties
Globularity: 0.0445544	Sterimol/B1: 2.32629	Sterimol/B2: 4.10181	Sterimol/B3: 5.06489
Sterimol/B4: 6.00695	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 643.116	Positive charged surface: 302.854	Negative charged surface: 340.262	Volume: 336.625
Hydrophobic surface: 433.323	Hydrophilic surface: 209.793

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01838596
IBS-ZINC02345411