MMsINC Database Search


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MMsINC code: MMs02339029

Type: Ionized
Formula: C₁₄H₅Cl₄O₃-

SMILES:

Clc1c(C(=O)c2ccccc2)c(C(=O)[O-])c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C14H6Cl4O3/c15-9-7(13(19)6-4-2-1-3-5-6)8(14(20)21)10(16)12(18)11(9)17/h1-5H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6326 kcal/mol

Physical Properties
Molecular Weight: 363.003 g/mol	logS: -6.6247	SlogP: 3.8947	Reactive groups: 0

Topological Properties
Globularity: 0.179141	Sterimol/B1: 3.26476	Sterimol/B2: 5.09801	Sterimol/B3: 5.11581
Sterimol/B4: 5.21531	Sterimol/L: 13.5856

Surface and Volume Properties
Accessible surface: 490.71	Positive charged surface: 122.051	Negative charged surface: 368.659	Volume: 271.25
Hydrophobic surface: 400.705	Hydrophilic surface: 90.005

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:

MMs02339028
NCID-ZINC01712262