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MMsINC code: MMs02838178

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C21H19ClN2O4/c1-2-3-5-13-8-10-16(11-9-13)24-19(25)17(22)18(20(24)26)23-15-7-4-6-14(12-15)21(27)28/h4,6-12,23H,2-3,5H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1695 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.99911	SlogP: 4.27197	Reactive groups: 1

Topological Properties
Globularity: 0.0390984	Sterimol/B1: 2.28932	Sterimol/B2: 3.18059	Sterimol/B3: 5.20882
Sterimol/B4: 7.44742	Sterimol/L: 21.0393

Surface and Volume Properties
Accessible surface: 667.134	Positive charged surface: 362.64	Negative charged surface: 304.494	Volume: 363.25
Hydrophobic surface: 473.779	Hydrophilic surface: 193.355

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02838179
PUBCHEM-ZINC01989579