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MMsINC code: MMs02359144

Type: Ionized
Formula: C₁₅H₇Cl₅NO₃-

SMILES:

Clc1c(C(=O)Nc2cc(Cl)c(cc2)C)c(C(=O)[O-])c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C15H8Cl5NO3/c1-5-2-3-6(4-7(5)16)21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2776 kcal/mol

Physical Properties
Molecular Weight: 426.49 g/mol	logS: -7.41664	SlogP: 4.87782	Reactive groups: 0

Topological Properties
Globularity: 0.0294309	Sterimol/B1: 2.82388	Sterimol/B2: 3.79409	Sterimol/B3: 4.6445
Sterimol/B4: 5.08324	Sterimol/L: 16.5477

Surface and Volume Properties
Accessible surface: 565.826	Positive charged surface: 148.227	Negative charged surface: 417.599	Volume: 315.125
Hydrophobic surface: 481.688	Hydrophilic surface: 84.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02359143
NCID-ZINC01739808