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MMsINC code: MMs00539018

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3009 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -4.72207	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.0936351	Sterimol/B1: 2.75358	Sterimol/B2: 5.88599	Sterimol/B3: 6.30119
Sterimol/B4: 6.6381	Sterimol/L: 16.0427

Surface and Volume Properties
Accessible surface: 610.477	Positive charged surface: 285.236	Negative charged surface: 325.241	Volume: 318.75
Hydrophobic surface: 484.223	Hydrophilic surface: 126.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00539019
CHEMBLOCK-ZINC03626968