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MMsINC code: MMs00369381

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₄

SMILES:

Clc1ccc(NC(=O)CCC(O)=O)cc1C(=O)N

InChI:

InChI=1/C11H11ClN2O4/c12-8-2-1-6(5-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-2,5H,3-4H2,(H2,13,18)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7439 kcal/mol

Physical Properties
Molecular Weight: 270.672 g/mol	logS: -2.33306	SlogP: 1.2422	Reactive groups: 0

Topological Properties
Globularity: 0.0186016	Sterimol/B1: 2.49736	Sterimol/B2: 3.21658	Sterimol/B3: 3.26473
Sterimol/B4: 5.53774	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 468.313	Positive charged surface: 260.397	Negative charged surface: 207.915	Volume: 225.25
Hydrophobic surface: 234.06	Hydrophilic surface: 234.253

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00369382
ASINEX-ZINC04755339