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MMsINC code: MMs00539019

Type: Ionized
Formula: C₁₇H₁₄Cl₂NO₄-

SMILES:

Clc1ccccc1OCC(=O)NC(CC(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C17H15Cl2NO4/c18-12-7-5-11(6-8-12)14(9-17(22)23)20-16(21)10-24-15-4-2-1-3-13(15)19/h1-8,14H,9-10H2,(H,20,21)(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3449 kcal/mol

Physical Properties
Molecular Weight: 367.208 g/mol	logS: -4.98252	SlogP: 2.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0879782	Sterimol/B1: 3.04499	Sterimol/B2: 5.34399	Sterimol/B3: 5.75514
Sterimol/B4: 5.92791	Sterimol/L: 16.9536

Surface and Volume Properties
Accessible surface: 601.78	Positive charged surface: 258.409	Negative charged surface: 343.37	Volume: 317.5
Hydrophobic surface: 482.668	Hydrophilic surface: 119.112

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:

MMs00539018
CHEMBLOCK-ZINC03626968