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CHEMBLOCK-ZINC03623785

MMsINC code: MMs00538614

Type: Ionized
Formula: C₁₉H₁₈Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19Cl2NO4/c1-2-9-26-14-6-3-12(4-7-14)17(11-18(23)24)22-19(25)15-8-5-13(20)10-16(15)21/h3-8,10,17H,2,9,11H2,1H3,(H,22,25)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.262 g/mol	logS: -5.48506	SlogP: 3.4888	Reactive groups: 0

Topological Properties
Globularity: 0.0756966	Sterimol/B1: 2.83989	Sterimol/B2: 4.16367	Sterimol/B3: 4.84292
Sterimol/B4: 7.83111	Sterimol/L: 18.6789

Surface and Volume Properties
Accessible surface: 659.632	Positive charged surface: 315.488	Negative charged surface: 344.144	Volume: 353.75
Hydrophobic surface: 513.273	Hydrophilic surface: 146.359

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:

MMs00538613
CHEMBLOCK-ZINC03623785