MMsINC Database Search


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MMsINC code: MMs00383112

Type: Ionized
Formula: C₁₁H₅ClNO₄-

SMILES:

Clc1ccc(cc1N1C(=O)C=CC1=O)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2513 kcal/mol

Physical Properties
Molecular Weight: 250.617 g/mol	logS: -3.48709	SlogP: 0.1329	Reactive groups: 1

Topological Properties
Globularity: 0.0436511	Sterimol/B1: 2.92216	Sterimol/B2: 3.15354	Sterimol/B3: 4.22906
Sterimol/B4: 5.40189	Sterimol/L: 12.3557

Surface and Volume Properties
Accessible surface: 404.429	Positive charged surface: 134.905	Negative charged surface: 269.524	Volume: 199.375
Hydrophobic surface: 241.409	Hydrophilic surface: 163.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00383111
ASINEX-ZINC04853706