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CHEMBLOCK-ZINC04601053

MMsINC code: MMs00560792

Type: Ionized
Formula: C₁₉H₁₉ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H20ClNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.817 g/mol	logS: -4.87621	SlogP: 2.8338	Reactive groups: 0

Topological Properties
Globularity: 0.0969733	Sterimol/B1: 3.3053	Sterimol/B2: 4.19762	Sterimol/B3: 4.70746
Sterimol/B4: 7.60785	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 629.6	Positive charged surface: 321.208	Negative charged surface: 308.392	Volume: 336.875
Hydrophobic surface: 466.072	Hydrophilic surface: 163.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00560791
CHEMBLOCK-ZINC04601053