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MMsINC code: MMs03068336

Type: Ionized
Formula: C₁₇H₁₁Cl₃NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2c(c1CC(=O)[O-])c(Cl)ccc2C

InChI:

InChI=1/C17H12Cl3NO2/c1-8-2-5-12(19)15-11(7-14(22)23)17(21-16(8)15)10-4-3-9(18)6-13(10)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)=61.0498 kcal/mol

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

Topological Properties
Globularity: 0.0874474	Sterimol/B1: 2.01639	Sterimol/B2: 2.94801	Sterimol/B3: 4.81078
Sterimol/B4: 9.06876	Sterimol/L: 14.9802

Surface and Volume Properties
Accessible surface: 544.95	Positive charged surface: 193.475	Negative charged surface: 347.437	Volume: 306.75
Hydrophobic surface: 464.408	Hydrophilic surface: 80.542

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:

MMs03068335
PUBCHEM-ZINC03746255