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MMsINC code: MMs00571684

Type: Ionized
Formula: C₂₂H₁₆ClN₂O₃-

SMILES:

Clc1cc(N2C(Nc3c(cccc3)C2=O)(C(=O)[O-])c2ccccc2)ccc1C

InChI:

InChI=1/C22H17ClN2O3/c1-14-11-12-16(13-18(14)23)25-20(26)17-9-5-6-10-19(17)24-22(25,21(27)28)15-7-3-2-4-8-15/h2-13,24H,1H3,(H,27,28)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.026 kcal/mol

Physical Properties
Molecular Weight: 391.834 g/mol	logS: -6.16909	SlogP: 3.63512	Reactive groups: 0

Topological Properties
Globularity: 0.207741	Sterimol/B1: 4.56987	Sterimol/B2: 4.75264	Sterimol/B3: 5.17894
Sterimol/B4: 6.50354	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 601.064	Positive charged surface: 283.844	Negative charged surface: 317.219	Volume: 356
Hydrophobic surface: 509.742	Hydrophilic surface: 91.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00571683
CHEMBLOCK-ZINC04708856