MMsINC Database Search


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MMsINC code: MMs02171678

Type: Ionized
Formula: C₁₄H₄Cl₄O₄-2

SMILES:

Clc1cc(Cl)cc(C(=O)[O-])c1-c1c(cc(Cl)cc1Cl)C(=O)[O-]

InChI:

InChI=1/C14H6Cl4O4/c15-5-1-7(13(19)20)11(9(17)3-5)12-8(14(21)22)2-6(16)4-10(12)18/h1-4H,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2742 kcal/mol

Physical Properties
Molecular Weight: 377.994 g/mol	logS: -7.20812	SlogP: 2.6942	Reactive groups: 0

Topological Properties
Globularity: 0.271624	Sterimol/B1: 3.51187	Sterimol/B2: 3.85445	Sterimol/B3: 4.94046
Sterimol/B4: 4.94528	Sterimol/L: 14.6484

Surface and Volume Properties
Accessible surface: 500.85	Positive charged surface: 99.0431	Negative charged surface: 401.807	Volume: 277.75
Hydrophobic surface: 364.555	Hydrophilic surface: 136.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02171677
MAYBRIDGE-ZINC04367431