MMsINC Database Search


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MMsINC code: MMs02749353

Type: Ionized
Formula: C₁₀H₄ClO₄-

SMILES:

Clc1cc2OC(=CC(=O)c2cc1)C(=O)[O-]

InChI:

InChI=1/C10H5ClO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7385 kcal/mol

Physical Properties
Molecular Weight: 223.591 g/mol	logS: -3.77117	SlogP: 0.5489	Reactive groups: 1

Topological Properties
Globularity: 1.06825e-08	Sterimol/B1: 2.09709	Sterimol/B2: 2.09748	Sterimol/B3: 4.22371
Sterimol/B4: 4.49918	Sterimol/L: 12.3205

Surface and Volume Properties
Accessible surface: 376.77	Positive charged surface: 125.662	Negative charged surface: 251.108	Volume: 177.75
Hydrophobic surface: 240.42	Hydrophilic surface: 136.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02749352
PUBCHEM-ZINC00984013