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MMsINC code: MMs00831408

Type: Ionized
Formula: C₁₁H₄ClNO₄-2

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C11H6ClNO4/c12-5-1-2-8-6(3-5)7(10(14)15)4-9(13-8)11(16)17/h1-4H,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7571 kcal/mol

Physical Properties
Molecular Weight: 249.609 g/mol	logS: -3.32033	SlogP: -0.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0098892	Sterimol/B1: 2.53188	Sterimol/B2: 2.63376	Sterimol/B3: 3.0887
Sterimol/B4: 6.54517	Sterimol/L: 12.8299

Surface and Volume Properties
Accessible surface: 407.13	Positive charged surface: 122.977	Negative charged surface: 278.876	Volume: 196.625
Hydrophobic surface: 213.504	Hydrophilic surface: 193.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00831407
CHEMDIV-ZINC00083635