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MMsINC code: MMs00794047

Type: Ionized
Formula: C₁₉H₁₉ClNO₆-

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])C)cc1

InChI:

InChI=1/C19H20ClNO6/c1-10-7-12(20)5-6-15(10)27-11(2)18(22)21-14-9-17(26-4)16(25-3)8-13(14)19(23)24/h5-9,11H,1-4H3,(H,21,22)(H,23,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0899 kcal/mol

Physical Properties
Molecular Weight: 392.815 g/mol	logS: -4.98427	SlogP: 2.43512	Reactive groups: 0

Topological Properties
Globularity: 0.0374441	Sterimol/B1: 3.45939	Sterimol/B2: 3.61603	Sterimol/B3: 4.15977
Sterimol/B4: 8.09938	Sterimol/L: 19.7771

Surface and Volume Properties
Accessible surface: 655.606	Positive charged surface: 387.056	Negative charged surface: 268.55	Volume: 352.125
Hydrophobic surface: 520.273	Hydrophilic surface: 135.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00794046
CHEMBRIDGE-ZINC04826100