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MMsINC code: MMs01754573

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄-

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C17H13ClN2O4/c18-11-3-6-14-13(9-11)20-17(24-14)10-1-4-12(5-2-10)19-15(21)7-8-16(22)23/h1-6,9H,7-8H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8743 kcal/mol

Physical Properties
Molecular Weight: 343.746 g/mol	logS: -5.65706	SlogP: 2.6168	Reactive groups: 0

Topological Properties
Globularity: 0.00337822	Sterimol/B1: 2.36914	Sterimol/B2: 2.37228	Sterimol/B3: 3.37171
Sterimol/B4: 4.9432	Sterimol/L: 21.4379

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 278.158	Negative charged surface: 302.434	Volume: 297.625
Hydrophobic surface: 400.829	Hydrophilic surface: 179.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01754572
IBS-ZINC00552670