MMsINC Database Search


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MMsINC code: MMs03538912

Type: Ionized
Formula: C₁₄H₆Cl₃O₃-

SMILES:

Clc1cc(cc(Cl)c1C(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C14H7Cl3O3/c15-9-3-1-7(2-4-9)13(18)12-10(16)5-8(14(19)20)6-11(12)17/h1-6H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2418 kcal/mol

Physical Properties
Molecular Weight: 328.558 g/mol	logS: -5.89041	SlogP: 3.2413	Reactive groups: 0

Topological Properties
Globularity: 0.123542	Sterimol/B1: 3.27512	Sterimol/B2: 4.78156	Sterimol/B3: 4.78225
Sterimol/B4: 5.34699	Sterimol/L: 14.6405

Surface and Volume Properties
Accessible surface: 489.973	Positive charged surface: 127.612	Negative charged surface: 362.36	Volume: 256.5
Hydrophobic surface: 374.527	Hydrophilic surface: 115.446

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:

MMs03538911
PUBCHEM-ZINC06092747