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CHEMBLOCK-ZINC04601055

MMsINC code: MMs00560794

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8889 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: 0.0860753	Sterimol/B1: 2.57363	Sterimol/B2: 3.54111	Sterimol/B3: 4.31003
Sterimol/B4: 8.92737	Sterimol/L: 17.422

Surface and Volume Properties
Accessible surface: 628.466	Positive charged surface: 317.047	Negative charged surface: 311.418	Volume: 337.875
Hydrophobic surface: 466.877	Hydrophilic surface: 161.589

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:

MMs00560793
CHEMBLOCK-ZINC04601055