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MMsINC code: MMs03070695

Type: Ionized
Formula: C₁₇H₁₁Cl₃NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2c(ccc(Cl)c2C)c1CC(=O)[O-]

InChI:

InChI=1/C17H12Cl3NO2/c1-8-13(19)5-4-10-12(7-15(22)23)17(21-16(8)10)11-3-2-9(18)6-14(11)20/h2-6,21H,7H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1262 kcal/mol

Physical Properties
Molecular Weight: 367.639 g/mol	logS: -6.72462	SlogP: 4.39589	Reactive groups: 0

Topological Properties
Globularity: 0.0743064	Sterimol/B1: 2.00065	Sterimol/B2: 2.59168	Sterimol/B3: 4.61643
Sterimol/B4: 8.67117	Sterimol/L: 16.1794

Surface and Volume Properties
Accessible surface: 544.569	Positive charged surface: 188.085	Negative charged surface: 352.471	Volume: 306.5
Hydrophobic surface: 462.58	Hydrophilic surface: 81.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03070694
PUBCHEM-ZINC03755122