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MMsINC code: MMs00967446

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₅-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C19H17ClN2O5/c1-26-11-4-6-15(16(8-11)27-2)21-17(23)9-13-12-7-10(20)3-5-14(12)22-18(13)19(24)25/h3-8,22H,9H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8575 kcal/mol

Physical Properties
Molecular Weight: 387.799 g/mol	logS: -4.92406	SlogP: 2.38317	Reactive groups: 0

Topological Properties
Globularity: 0.061301	Sterimol/B1: 2.60061	Sterimol/B2: 4.11037	Sterimol/B3: 4.87517
Sterimol/B4: 7.16942	Sterimol/L: 17.5561

Surface and Volume Properties
Accessible surface: 597.318	Positive charged surface: 339.845	Negative charged surface: 252.077	Volume: 338.375
Hydrophobic surface: 471.687	Hydrophilic surface: 125.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00967445
CHEMDIV-ZINC04920250