MMsINC Database Search


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MMsINC code: MMs02840740

Type: Neutral
Formula: C₁₃H₇Cl₃O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3403 kcal/mol

Physical Properties
Molecular Weight: 349.553 g/mol	logS: -5.76961	SlogP: 3.9342	Reactive groups: 0

Topological Properties
Globularity: 0.00457273	Sterimol/B1: 2.31651	Sterimol/B2: 2.431	Sterimol/B3: 5.60157
Sterimol/B4: 6.03855	Sterimol/L: 15.6996

Surface and Volume Properties
Accessible surface: 526.43	Positive charged surface: 200.658	Negative charged surface: 325.772	Volume: 263.875
Hydrophobic surface: 377.837	Hydrophilic surface: 148.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02840741
PUBCHEM-ZINC01998338