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MMsINC code: MMs00560683

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₆-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-26-12-5-2-10(3-6-12)14(9-16(21)22)19-17(23)11-4-7-13(18)15(8-11)20(24)25/h2-8,14H,9H2,1H3,(H,19,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1134 kcal/mol

Physical Properties
Molecular Weight: 377.76 g/mol	logS: -5.01202	SlogP: 1.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0985904	Sterimol/B1: 2.2532	Sterimol/B2: 3.5668	Sterimol/B3: 4.1538
Sterimol/B4: 8.40047	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 605.147	Positive charged surface: 272.814	Negative charged surface: 332.333	Volume: 318
Hydrophobic surface: 394.446	Hydrophilic surface: 210.701

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

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Parent related molecule:

MMs00560682
CHEMBLOCK-ZINC04594612