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MMsINC code: MMs00538575

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19Cl2NO4/c1-2-10-26-13-8-6-12(7-9-13)16(11-17(23)24)22-19(25)18-14(20)4-3-5-15(18)21/h3-9,16H,2,10-11H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9031 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.22461	SlogP: 4.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0827318	Sterimol/B1: 3.16029	Sterimol/B2: 3.44937	Sterimol/B3: 5.53654
Sterimol/B4: 9.30256	Sterimol/L: 16.9006

Surface and Volume Properties
Accessible surface: 644.109	Positive charged surface: 337.968	Negative charged surface: 306.141	Volume: 350.5
Hydrophobic surface: 504.069	Hydrophilic surface: 140.04

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

MMs00538576
CHEMBLOCK-ZINC03623706