MMsINC Database Search


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MMsINC code: MMs02840741

Type: Ionized
Formula: C₁₃H₆Cl₃O₅-

SMILES:

Clc1c(Cl)c(OCC(=O)[O-])ccc1C(=O)c1oc(Cl)cc1

InChI:

InChI=1/C13H7Cl3O5/c14-9-4-3-8(21-9)13(19)6-1-2-7(12(16)11(6)15)20-5-10(17)18/h1-4H,5H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9828 kcal/mol

Physical Properties
Molecular Weight: 348.545 g/mol	logS: -6.03006	SlogP: 2.5995	Reactive groups: 0

Topological Properties
Globularity: 0.0853616	Sterimol/B1: 2.76833	Sterimol/B2: 3.29693	Sterimol/B3: 5.00319
Sterimol/B4: 6.38555	Sterimol/L: 15.7376

Surface and Volume Properties
Accessible surface: 530.225	Positive charged surface: 163.885	Negative charged surface: 366.34	Volume: 263
Hydrophobic surface: 385.417	Hydrophilic surface: 144.808

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

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Parent related molecule:

MMs02840740
PUBCHEM-ZINC01998338