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MMsINC code: MMs02573627

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NCC(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H17ClN2O4/c22-16-10-8-15(9-11-16)21(27)23-12-20(26)28-13-19(25)24-18-7-3-5-14-4-1-2-6-17(14)18/h1-11H,12-13H2,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.729 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -6.54778	SlogP: 3.4049	Reactive groups: 1

Topological Properties
Globularity: 0.00655707	Sterimol/B1: 2.35534	Sterimol/B2: 3.2256	Sterimol/B3: 3.24937
Sterimol/B4: 6.6803	Sterimol/L: 22.8475

Surface and Volume Properties
Accessible surface: 672.452	Positive charged surface: 337.415	Negative charged surface: 324.68	Volume: 356.75
Hydrophobic surface: 545.03	Hydrophilic surface: 127.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.